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

C28H31F3N4O4S — CID 91937576

IUPACN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-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](S(C)(=O)=O)[C@@H](C)C3)ccc2F)c(F)c1
InChIInChI=1S/C28H31F3N4O4S/c1-4-39-14-16-10-20(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(22(32)12-17)40(3,37)38/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
InChIKeyCBTMNZYWVBDQRS-XNTIZDRCSA-N
MW576.64 g/mol
LogP4.60
Rot. Bonds8

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

N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 91937576) has the molecular formula C28H31F3N4O4S and a molecular weight of 576.64 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
PubChem CID91937576
Molecular FormulaC28H31F3N4O4S
Molecular Weight576.64 g/mol
Exact Mass576.20
IUPAC NameN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-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](S(C)(=O)=O)[C@@H](C)C3)ccc2F)c(F)c1
InChIInChI=1S/C28H31F3N4O4S/c1-4-39-14-16-10-20(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(22(32)12-17)40(3,37)38/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
InChIKeyCBTMNZYWVBDQRS-XNTIZDRCSA-N
XLogP4.60
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.64
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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CID 72547731
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CID 72547732
CID 72547733
CID 72547733
CID 72547963
CID 72547963
CID 72547965
CID 72547965
CID 72548436
CID 72548436
CID 72548438
CID 72548438
CID 72548911
CID 72548911
CID 72549615
CID 72549615
CID 72549842
CID 72549842
CID 72551166
CID 72551166

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide (CID 91937576) is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-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](S(C)(=O)=O)[C@@H](C)C3)ccc2F)c(F)c1.
What is the InChIKey of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is CBTMNZYWVBDQRS-XNTIZDRCSA-N. The full InChI is InChI=1S/C28H31F3N4O4S/c1-4-39-14-16-10-20(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(22(32)12-17)40(3,37)38/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,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 576.64 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 91937576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).