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

C28H30F3N5O2 — CID 72548667

IUPACN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylpropanoylamino)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESCC(C)C(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
InChIInChI=1S/C28H30F3N5O2/c1-14(2)27(37)36-25-15(3)11-16(12-21(25)32)17-9-10-33-13-23(17)35-28(38)22-8-7-20(31)26(34-22)24-18(29)5-4-6-19(24)30/h4-10,13-16,21,25H,11-12,32H2,1-3H3,(H,35,38)(H,36,37)/t15-,16+,21+,25-/m0/s1
InChIKeyRXIVHKXXRWBNDH-CSMVMILBSA-N
MW525.58 g/mol
LogP4.79
Rot. Bonds6

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

N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylpropanoylamino)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 72548667) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylpropanoylamino)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylpropanoylamino)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID72548667
Molecular FormulaC28H30F3N5O2
Molecular Weight525.58 g/mol
Exact Mass525.24
IUPAC NameN-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylpropanoylamino)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESCC(C)C(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C
InChIInChI=1S/C28H30F3N5O2/c1-14(2)27(37)36-25-15(3)11-16(12-21(25)32)17-9-10-33-13-23(17)35-28(38)22-8-7-20(31)26(34-22)24-18(29)5-4-6-19(24)30/h4-10,13-16,21,25H,11-12,32H2,1-3H3,(H,35,38)(H,36,37)/t15-,16+,21+,25-/m0/s1
InChIKeyRXIVHKXXRWBNDH-CSMVMILBSA-N
XLogP4.79
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylpropanoylamino)cyclohexyl]-3-pyridinyl]-6-(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,4S,5S)-3-amino-5-methyl-4-(2-methylpropanoylamino)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylpropanoylamino)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 72548667) is N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylpropanoylamino)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylpropanoylamino)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylpropanoylamino)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is CC(C)C(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C.
What is the InChIKey of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylpropanoylamino)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is RXIVHKXXRWBNDH-CSMVMILBSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-14(2)27(37)36-25-15(3)11-16(12-21(25)32)17-9-10-33-13-23(17)35-28(38)22-8-7-20(31)26(34-22)24-18(29)5-4-6-19(24)30/h4-10,13-16,21,25H,11-12,32H2,1-3H3,(H,35,38)(H,36,37)/t15-,16+,21+,25-/m0/s1.
What are the key properties of N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylpropanoylamino)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylpropanoylamino)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 525.58 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(2-methylpropanoylamino)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 72548667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).