3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide

C30H34FN9O2 — CID 91937647

IUPAC3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide
SMILESCC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](n4ccnn4)[C@@H](C)C3)n2)c1
InChIInChI=1S/C30H34FN9O2/c1-16(2)36-29(41)18-4-5-22(31)21(13-18)25-7-6-23(32)27(37-25)30(42)38-26-15-34-9-8-20(26)19-12-17(3)28(24(33)14-19)40-11-10-35-39-40/h4-11,13,15-17,19,24,28H,12,14,32-33H2,1-3H3,(H,36,41)(H,38,42)/t17-,19+,24+,28-/m0/s1
InChIKeyPLLDESOQBJZGSQ-LSMJMQOHSA-N
MW571.66 g/mol
LogP3.93
Rot. Bonds7

About 3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide

3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide (PubChem CID 91937647) has the molecular formula C30H34FN9O2 and a molecular weight of 571.66 g/mol. Its IUPAC name is 3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide
PubChem CID91937647
Molecular FormulaC30H34FN9O2
Molecular Weight571.66 g/mol
Exact Mass571.28
IUPAC Name3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide
SMILESCC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](n4ccnn4)[C@@H](C)C3)n2)c1
InChIInChI=1S/C30H34FN9O2/c1-16(2)36-29(41)18-4-5-22(31)21(13-18)25-7-6-23(32)27(37-25)30(42)38-26-15-34-9-8-20(26)19-12-17(3)28(24(33)14-19)40-11-10-35-39-40/h4-11,13,15-17,19,24,28H,12,14,32-33H2,1-3H3,(H,36,41)(H,38,42)/t17-,19+,24+,28-/m0/s1
InChIKeyPLLDESOQBJZGSQ-LSMJMQOHSA-N
XLogP3.93
TPSA166.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide (CID 91937647) is 3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide is CC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@@H](n4ccnn4)[C@@H](C)C3)n2)c1.
What is the InChIKey of 3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide?
The InChIKey is PLLDESOQBJZGSQ-LSMJMQOHSA-N. The full InChI is InChI=1S/C30H34FN9O2/c1-16(2)36-29(41)18-4-5-22(31)21(13-18)25-7-6-23(32)27(37-25)30(42)38-26-15-34-9-8-20(26)19-12-17(3)28(24(33)14-19)40-11-10-35-39-40/h4-11,13,15-17,19,24,28H,12,14,32-33H2,1-3H3,(H,36,41)(H,38,42)/t17-,19+,24+,28-/m0/s1.
What are the key properties of 3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide?
3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide has a molecular weight of 571.66 g/mol, XLogP of 3.93, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 91937647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).