N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide

C28H31F3N4O3 — CID 91937592

IUPACN-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESCCOCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@H](OC)[C@@H](C)C3)ccc2F)c(F)c1
InChIInChI=1S/C28H31F3N4O3/c1-4-38-14-16-10-20(30)25(21(31)11-16)26-19(29)5-6-23(34-26)28(36)35-24-13-33-8-7-18(24)17-9-15(2)27(37-3)22(32)12-17/h5-8,10-11,13,15,17,22,27H,4,9,12,14,32H2,1-3H3,(H,35,36)/t15-,17+,22+,27+/m0/s1
InChIKeyMMOSRHUYBPJLSR-DMRIYVASSA-N
MW528.58 g/mol
LogP5.21
Rot. Bonds8

About N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide

N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 91937592) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
PubChem CID91937592
Molecular FormulaC28H31F3N4O3
Molecular Weight528.58 g/mol
Exact Mass528.23
IUPAC NameN-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESCCOCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@H](OC)[C@@H](C)C3)ccc2F)c(F)c1
InChIInChI=1S/C28H31F3N4O3/c1-4-38-14-16-10-20(30)25(21(31)11-16)26-19(29)5-6-23(34-26)28(36)35-24-13-33-8-7-18(24)17-9-15(2)27(37-3)22(32)12-17/h5-8,10-11,13,15,17,22,27H,4,9,12,14,32H2,1-3H3,(H,35,36)/t15-,17+,22+,27+/m0/s1
InChIKeyMMOSRHUYBPJLSR-DMRIYVASSA-N
XLogP5.21
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide (CID 91937592) is N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide is CCOCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@H](OC)[C@@H](C)C3)ccc2F)c(F)c1.
What is the InChIKey of N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is MMOSRHUYBPJLSR-DMRIYVASSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c1-4-38-14-16-10-20(30)25(21(31)11-16)26-19(29)5-6-23(34-26)28(36)35-24-13-33-8-7-18(24)17-9-15(2)27(37-3)22(32)12-17/h5-8,10-11,13,15,17,22,27H,4,9,12,14,32H2,1-3H3,(H,35,36)/t15-,17+,22+,27+/m0/s1.
What are the key properties of N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 91937592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).