2-(5-amino-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[(1S,3S)-3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C54H56F2N20O4S4 — CID 144631111

IUPAC2-(5-amino-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[(1S,3S)-3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESNc1ccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5ccc(NC6C(F)CN6c6ccnc(CC(=O)Nc7nnc([C@H]8CCC[C@H](c9nnc(NC(=O)Cc%10cc(N%11CC(F)C%11)ccn%10)s9)C8)s7)c6)cn5)s4)C3)s2)nc1
InChIInChI=1S/C54H56F2N20O4S4/c55-32-25-75(26-32)39-11-13-58-37(17-39)21-44(79)65-53-73-69-49(83-53)30-5-2-6-31(16-30)50-70-74-54(84-50)66-45(80)22-38-18-40(12-14-59-38)76-27-41(56)46(76)62-36-10-9-35(61-24-36)20-43(78)64-52-72-68-48(82-52)29-4-1-3-28(15-29)47-67-71-51(81-47)63-42(77)19-34-8-7-33(57)23-60-34/h7-14,17-18,23-24,28-32,41,46,62H,1-6,15-16,19-22,25-27,57H2,(H,63,71,77)(H,64,72,78)(H,65,73,79)(H,66,74,80)/t28-,29-,30-,31-,41?,46?/m0/s1
InChIKeyFDHOJLPLKFQRDD-JHCOAIFNSA-N
MW1215.44 g/mol
LogP7.62
Rot. Bonds20

About 2-(5-amino-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[(1S,3S)-3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(5-amino-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[(1S,3S)-3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 144631111) has the molecular formula C54H56F2N20O4S4 and a molecular weight of 1215.44 g/mol. Its IUPAC name is 2-(5-amino-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[(1S,3S)-3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(5-amino-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[(1S,3S)-3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID144631111
Molecular FormulaC54H56F2N20O4S4
Molecular Weight1215.44 g/mol
Exact Mass1214.36
IUPAC Name2-(5-amino-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[(1S,3S)-3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESNc1ccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5ccc(NC6C(F)CN6c6ccnc(CC(=O)Nc7nnc([C@H]8CCC[C@H](c9nnc(NC(=O)Cc%10cc(N%11CC(F)C%11)ccn%10)s9)C8)s7)c6)cn5)s4)C3)s2)nc1
InChIInChI=1S/C54H56F2N20O4S4/c55-32-25-75(26-32)39-11-13-58-37(17-39)21-44(79)65-53-73-69-49(83-53)30-5-2-6-31(16-30)50-70-74-54(84-50)66-45(80)22-38-18-40(12-14-59-38)76-27-41(56)46(76)62-36-10-9-35(61-24-36)20-43(78)64-52-72-68-48(82-52)29-4-1-3-28(15-29)47-67-71-51(81-47)63-42(77)19-34-8-7-33(57)23-60-34/h7-14,17-18,23-24,28-32,41,46,62H,1-6,15-16,19-22,25-27,57H2,(H,63,71,77)(H,64,72,78)(H,65,73,79)(H,66,74,80)/t28-,29-,30-,31-,41?,46?/m0/s1
InChIKeyFDHOJLPLKFQRDD-JHCOAIFNSA-N
XLogP7.62
TPSA315.61 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001215.44
LogP ≤ 57.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 2-(5-amino-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[(1S,3S)-3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[(1S,3S)-3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(5-amino-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[(1S,3S)-3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 144631111) is 2-(5-amino-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[(1S,3S)-3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(5-amino-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[(1S,3S)-3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(5-amino-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[(1S,3S)-3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is Nc1ccc(CC(=O)Nc2nnc([C@H]3CCC[C@H](c4nnc(NC(=O)Cc5ccc(NC6C(F)CN6c6ccnc(CC(=O)Nc7nnc([C@H]8CCC[C@H](c9nnc(NC(=O)Cc%10cc(N%11CC(F)C%11)ccn%10)s9)C8)s7)c6)cn5)s4)C3)s2)nc1.
What is the InChIKey of 2-(5-amino-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[(1S,3S)-3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is FDHOJLPLKFQRDD-JHCOAIFNSA-N. The full InChI is InChI=1S/C54H56F2N20O4S4/c55-32-25-75(26-32)39-11-13-58-37(17-39)21-44(79)65-53-73-69-49(83-53)30-5-2-6-31(16-30)50-70-74-54(84-50)66-45(80)22-38-18-40(12-14-59-38)76-27-41(56)46(76)62-36-10-9-35(61-24-36)20-43(78)64-52-72-68-48(82-52)29-4-1-3-28(15-29)47-67-71-51(81-47)63-42(77)19-34-8-7-33(57)23-60-34/h7-14,17-18,23-24,28-32,41,46,62H,1-6,15-16,19-22,25-27,57H2,(H,63,71,77)(H,64,72,78)(H,65,73,79)(H,66,74,80)/t28-,29-,30-,31-,41?,46?/m0/s1.
What are the key properties of 2-(5-amino-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[(1S,3S)-3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(5-amino-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[(1S,3S)-3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 1215.44 g/mol, XLogP of 7.62, 20 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-pyridinyl)-N-[5-[(1S,3S)-3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[(1S,3S)-3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 144631111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).