N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide

C30H30F4N8O2 — CID 91937607

IUPACN-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(F)CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1n1ccnn1
InChIInChI=1S/C30H30F4N8O2/c1-17-15-41(16-22(35)28(17)42-9-8-37-40-42)25-4-7-36-14-24(25)39-29(43)23-3-2-19(31)27(38-23)26-20(32)12-18(13-21(26)33)30(34)5-10-44-11-6-30/h2-4,7-9,12-14,17,22,28H,5-6,10-11,15-16,35H2,1H3,(H,39,43)/t17-,22+,28-/m0/s1
InChIKeyMMCSPUDHTZKIBF-SROSBETESA-N
MW610.62 g/mol
LogP4.40
Rot. Bonds6

About N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide

N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 91937607) has the molecular formula C30H30F4N8O2 and a molecular weight of 610.62 g/mol. Its IUPAC name is N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
PubChem CID91937607
Molecular FormulaC30H30F4N8O2
Molecular Weight610.62 g/mol
Exact Mass610.24
IUPAC NameN-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(F)CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1n1ccnn1
InChIInChI=1S/C30H30F4N8O2/c1-17-15-41(16-22(35)28(17)42-9-8-37-40-42)25-4-7-36-14-24(25)39-29(43)23-3-2-19(31)27(38-23)26-20(32)12-18(13-21(26)33)30(34)5-10-44-11-6-30/h2-4,7-9,12-14,17,22,28H,5-6,10-11,15-16,35H2,1H3,(H,39,43)/t17-,22+,28-/m0/s1
InChIKeyMMCSPUDHTZKIBF-SROSBETESA-N
XLogP4.40
TPSA124.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.62
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide (CID 91937607) is N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide is C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(F)CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1n1ccnn1.
What is the InChIKey of N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is MMCSPUDHTZKIBF-SROSBETESA-N. The full InChI is InChI=1S/C30H30F4N8O2/c1-17-15-41(16-22(35)28(17)42-9-8-37-40-42)25-4-7-36-14-24(25)39-29(43)23-3-2-19(31)27(38-23)26-20(32)12-18(13-21(26)33)30(34)5-10-44-11-6-30/h2-4,7-9,12-14,17,22,28H,5-6,10-11,15-16,35H2,1H3,(H,39,43)/t17-,22+,28-/m0/s1.
What are the key properties of N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide?
N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 610.62 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 91937607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).