(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide

C23H31FN12O2S — CID 59436439

IUPAC(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCOCCN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@H](F)C[C@H]3C(=O)Nc3ncns3)n2)CC1
InChIInChI=1S/C23H31FN12O2S/c1-38-9-8-34-4-6-35(7-5-34)21-29-20(27-18-11-16(32-33-18)14-2-3-14)30-22(31-21)36-12-15(24)10-17(36)19(37)28-23-25-13-26-39-23/h11,13-15,17H,2-10,12H2,1H3,(H,25,26,28,37)(H2,27,29,30,31,32,33)/t15-,17+/m1/s1
InChIKeyDUAQJVSAGTVFAK-WBVHZDCISA-N
MW558.65 g/mol
LogP1.39
Rot. Bonds10

About (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide

(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 59436439) has the molecular formula C23H31FN12O2S and a molecular weight of 558.65 g/mol. Its IUPAC name is (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID59436439
Molecular FormulaC23H31FN12O2S
Molecular Weight558.65 g/mol
Exact Mass558.24
IUPAC Name(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCOCCN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@H](F)C[C@H]3C(=O)Nc3ncns3)n2)CC1
InChIInChI=1S/C23H31FN12O2S/c1-38-9-8-34-4-6-35(7-5-34)21-29-20(27-18-11-16(32-33-18)14-2-3-14)30-22(31-21)36-12-15(24)10-17(36)19(37)28-23-25-13-26-39-23/h11,13-15,17H,2-10,12H2,1H3,(H,25,26,28,37)(H2,27,29,30,31,32,33)/t15-,17+/m1/s1
InChIKeyDUAQJVSAGTVFAK-WBVHZDCISA-N
XLogP1.39
TPSA153.21 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 59436439) is (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide is COCCN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@H](F)C[C@H]3C(=O)Nc3ncns3)n2)CC1.
What is the InChIKey of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is DUAQJVSAGTVFAK-WBVHZDCISA-N. The full InChI is InChI=1S/C23H31FN12O2S/c1-38-9-8-34-4-6-35(7-5-34)21-29-20(27-18-11-16(32-33-18)14-2-3-14)30-22(31-21)36-12-15(24)10-17(36)19(37)28-23-25-13-26-39-23/h11,13-15,17H,2-10,12H2,1H3,(H,25,26,28,37)(H2,27,29,30,31,32,33)/t15-,17+/m1/s1.
What are the key properties of (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 558.65 g/mol, XLogP of 1.39, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59436439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).