N-[6-[(5S)-5-(cyanomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide

C26H23FN8O — CID 142417448

IUPACN-[6-[(5S)-5-(cyanomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3[C@H](CC#N)CC4)n2)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C26H23FN8O/c1-15-11-19(27)18(12-22(15)34-13-21(29-14-34)16-5-6-16)26(36)31-23-4-2-3-20(30-23)25-33-32-24-8-7-17(9-10-28)35(24)25/h2-4,11-14,16-17H,5-9H2,1H3,(H,30,31,36)/t17-/m0/s1
InChIKeyZCXMYVIYNFVVPN-KRWDZBQOSA-N
MW482.52 g/mol
LogP4.50
Rot. Bonds6

About N-[6-[(5S)-5-(cyanomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide

N-[6-[(5S)-5-(cyanomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide (PubChem CID 142417448) has the molecular formula C26H23FN8O and a molecular weight of 482.52 g/mol. Its IUPAC name is N-[6-[(5S)-5-(cyanomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[6-[(5S)-5-(cyanomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide
PubChem CID142417448
Molecular FormulaC26H23FN8O
Molecular Weight482.52 g/mol
Exact Mass482.20
IUPAC NameN-[6-[(5S)-5-(cyanomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3[C@H](CC#N)CC4)n2)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C26H23FN8O/c1-15-11-19(27)18(12-22(15)34-13-21(29-14-34)16-5-6-16)26(36)31-23-4-2-3-20(30-23)25-33-32-24-8-7-17(9-10-28)35(24)25/h2-4,11-14,16-17H,5-9H2,1H3,(H,30,31,36)/t17-/m0/s1
InChIKeyZCXMYVIYNFVVPN-KRWDZBQOSA-N
XLogP4.50
TPSA114.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[6-[(5S)-5-(cyanomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(5S)-5-(cyanomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide?
The IUPAC name of N-[6-[(5S)-5-(cyanomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide (CID 142417448) is N-[6-[(5S)-5-(cyanomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[6-[(5S)-5-(cyanomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide?
The canonical SMILES for N-[6-[(5S)-5-(cyanomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide is Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3[C@H](CC#N)CC4)n2)cc1-n1cnc(C2CC2)c1.
What is the InChIKey of N-[6-[(5S)-5-(cyanomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide?
The InChIKey is ZCXMYVIYNFVVPN-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23FN8O/c1-15-11-19(27)18(12-22(15)34-13-21(29-14-34)16-5-6-16)26(36)31-23-4-2-3-20(30-23)25-33-32-24-8-7-17(9-10-28)35(24)25/h2-4,11-14,16-17H,5-9H2,1H3,(H,30,31,36)/t17-/m0/s1.
What are the key properties of N-[6-[(5S)-5-(cyanomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide?
N-[6-[(5S)-5-(cyanomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide has a molecular weight of 482.52 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(5S)-5-(cyanomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 142417448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).