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

C26H29F2N5O3 — CID 46179580

IUPAC3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide
SMILESCCCOc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)c(N)cc2F)c1
InChIInChI=1S/C26H29F2N5O3/c1-2-9-36-15-4-5-18(27)17(11-15)24-19(28)12-21(30)25(33-24)26(35)32-22-13-31-8-7-16(22)14-3-6-23(34)20(29)10-14/h4-5,7-8,11-14,20,23,34H,2-3,6,9-10,29-30H2,1H3,(H,32,35)/t14-,20-,23+/m1/s1
InChIKeyNLKQVIFMDOOBRW-ZTWLPKFNSA-N
MW497.55 g/mol
LogP4.00
Rot. Bonds7

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

3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide (PubChem CID 46179580) has the molecular formula C26H29F2N5O3 and a molecular weight of 497.55 g/mol. Its IUPAC name is 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide
PubChem CID46179580
Molecular FormulaC26H29F2N5O3
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide
SMILESCCCOc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)c(N)cc2F)c1
InChIInChI=1S/C26H29F2N5O3/c1-2-9-36-15-4-5-18(27)17(11-15)24-19(28)12-21(30)25(33-24)26(35)32-22-13-31-8-7-16(22)14-3-6-23(34)20(29)10-14/h4-5,7-8,11-14,20,23,34H,2-3,6,9-10,29-30H2,1H3,(H,32,35)/t14-,20-,23+/m1/s1
InChIKeyNLKQVIFMDOOBRW-ZTWLPKFNSA-N
XLogP4.00
TPSA136.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide (CID 46179580) is 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide is CCCOc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)c(N)cc2F)c1.
What is the InChIKey of 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide?
The InChIKey is NLKQVIFMDOOBRW-ZTWLPKFNSA-N. The full InChI is InChI=1S/C26H29F2N5O3/c1-2-9-36-15-4-5-18(27)17(11-15)24-19(28)12-21(30)25(33-24)26(35)32-22-13-31-8-7-16(22)14-3-6-23(34)20(29)10-14/h4-5,7-8,11-14,20,23,34H,2-3,6,9-10,29-30H2,1H3,(H,32,35)/t14-,20-,23+/m1/s1.
What are the key properties of 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide?
3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 4.00, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 46179580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).