1-[3-amino-6-(2-fluoro-5-propoxyphenyl)-2-pyridinyl]-2-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]ethanone

C27H31FN4O3 — CID 147143078

IUPAC1-[3-amino-6-(2-fluoro-5-propoxyphenyl)-2-pyridinyl]-2-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]ethanone
SMILESCCCOc1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)n2)c1
InChIInChI=1S/C27H31FN4O3/c1-2-11-35-18-4-5-21(28)20(14-18)24-7-6-22(29)27(32-24)26(34)13-17-15-31-10-9-19(17)16-3-8-25(33)23(30)12-16/h4-7,9-10,14-16,23,25,33H,2-3,8,11-13,29-30H2,1H3/t16-,23-,25+/m1/s1
InChIKeyBSMVYGXNMVOZIM-KITIHOALSA-N
MW478.57 g/mol
LogP4.03
Rot. Bonds8

About 1-[3-amino-6-(2-fluoro-5-propoxyphenyl)-2-pyridinyl]-2-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]ethanone

1-[3-amino-6-(2-fluoro-5-propoxyphenyl)-2-pyridinyl]-2-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]ethanone (PubChem CID 147143078) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is 1-[3-amino-6-(2-fluoro-5-propoxyphenyl)-2-pyridinyl]-2-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-6-(2-fluoro-5-propoxyphenyl)-2-pyridinyl]-2-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]ethanone
PubChem CID147143078
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name1-[3-amino-6-(2-fluoro-5-propoxyphenyl)-2-pyridinyl]-2-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]ethanone
SMILESCCCOc1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)n2)c1
InChIInChI=1S/C27H31FN4O3/c1-2-11-35-18-4-5-21(28)20(14-18)24-7-6-22(29)27(32-24)26(34)13-17-15-31-10-9-19(17)16-3-8-25(33)23(30)12-16/h4-7,9-10,14-16,23,25,33H,2-3,8,11-13,29-30H2,1H3/t16-,23-,25+/m1/s1
InChIKeyBSMVYGXNMVOZIM-KITIHOALSA-N
XLogP4.03
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[3-amino-6-(2-fluoro-5-propoxyphenyl)-2-pyridinyl]-2-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]ethanone with MolForge

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Related Compounds

3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide
CID 158185517
2-[4-[(3R,5S)-3,5-diamino-4-hydroxycyclohexyl]-3-pyridinyl]-1-[6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone
CID 159970057
1-[3-amino-6-(3,5,6-trifluoro-2-pyridinyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
CID 161289882
3-[5-amino-6-[2-[4-(3-amino-4-methoxypiperidin-1-yl)-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide
CID 158526706
1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
CID 160852286
3-amino-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-6-(5-ethoxy-2-fluorophenyl)pyridine-2-carboxamide
CID 77420793
2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-hydroxyphenyl)-2-pyridinyl]ethanone
CID 158070970
1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
CID 157344941
2-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methylphenyl)-2-pyridinyl]ethanone
CID 148823628
1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]ethanone
CID 147853496
2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]ethanone
CID 147460216
3-[5-amino-6-[2-[4-(6-amino-2-methylpyrimidin-4-yl)-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propylbenzamide
CID 148507329

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(2-fluoro-5-propoxyphenyl)-2-pyridinyl]-2-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[3-amino-6-(2-fluoro-5-propoxyphenyl)-2-pyridinyl]-2-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]ethanone (CID 147143078) is 1-[3-amino-6-(2-fluoro-5-propoxyphenyl)-2-pyridinyl]-2-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[3-amino-6-(2-fluoro-5-propoxyphenyl)-2-pyridinyl]-2-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[3-amino-6-(2-fluoro-5-propoxyphenyl)-2-pyridinyl]-2-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]ethanone is CCCOc1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)n2)c1.
What is the InChIKey of 1-[3-amino-6-(2-fluoro-5-propoxyphenyl)-2-pyridinyl]-2-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]ethanone?
The InChIKey is BSMVYGXNMVOZIM-KITIHOALSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-2-11-35-18-4-5-21(28)20(14-18)24-7-6-22(29)27(32-24)26(34)13-17-15-31-10-9-19(17)16-3-8-25(33)23(30)12-16/h4-7,9-10,14-16,23,25,33H,2-3,8,11-13,29-30H2,1H3/t16-,23-,25+/m1/s1.
What are the key properties of 1-[3-amino-6-(2-fluoro-5-propoxyphenyl)-2-pyridinyl]-2-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]ethanone?
1-[3-amino-6-(2-fluoro-5-propoxyphenyl)-2-pyridinyl]-2-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]ethanone has a molecular weight of 478.57 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(2-fluoro-5-propoxyphenyl)-2-pyridinyl]-2-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 147143078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).