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

C30H32F4N4O3 — CID 72548663

IUPACN-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
SMILESCO[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(F)CCOCC4)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C30H32F4N4O3/c1-16-11-17(12-23(35)28(16)40-2)19-5-8-36-15-25(19)38-29(39)24-4-3-20(31)27(37-24)26-21(32)13-18(14-22(26)33)30(34)6-9-41-10-7-30/h3-5,8,13-17,23,28H,6-7,9-12,35H2,1-2H3,(H,38,39)/t16-,17+,23+,28-/m0/s1
InChIKeyZCTSKEOHMXXIST-HQXPOKEDSA-N
MW572.60 g/mol
LogP5.64
Rot. Bonds6

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

N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 72548663) has the molecular formula C30H32F4N4O3 and a molecular weight of 572.60 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
PubChem CID72548663
Molecular FormulaC30H32F4N4O3
Molecular Weight572.60 g/mol
Exact Mass572.24
IUPAC NameN-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide
SMILESCO[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(F)CCOCC4)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C30H32F4N4O3/c1-16-11-17(12-23(35)28(16)40-2)19-5-8-36-15-25(19)38-29(39)24-4-3-20(31)27(37-24)26-21(32)13-18(14-22(26)33)30(34)6-9-41-10-7-30/h3-5,8,13-17,23,28H,6-7,9-12,35H2,1-2H3,(H,38,39)/t16-,17+,23+,28-/m0/s1
InChIKeyZCTSKEOHMXXIST-HQXPOKEDSA-N
XLogP5.64
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.60
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-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-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide (CID 72548663) is N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide is CO[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(F)CCOCC4)cc3F)n2)C[C@@H]1C.
What is the InChIKey of N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is ZCTSKEOHMXXIST-HQXPOKEDSA-N. The full InChI is InChI=1S/C30H32F4N4O3/c1-16-11-17(12-23(35)28(16)40-2)19-5-8-36-15-25(19)38-29(39)24-4-3-20(31)27(37-24)26-21(32)13-18(14-22(26)33)30(34)6-9-41-10-7-30/h3-5,8,13-17,23,28H,6-7,9-12,35H2,1-2H3,(H,38,39)/t16-,17+,23+,28-/m0/s1.
What are the key properties of N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 572.60 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 72548663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).