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

C26H30FN5O3 — CID 59226416

IUPAC3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide
SMILESCCCOc1ccc(F)c(-c2ccc(N)c(C(=O)Nc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)n2)c1
InChIInChI=1S/C26H30FN5O3/c1-2-11-35-16-4-5-19(27)18(13-16)22-7-6-20(28)25(31-22)26(34)32-23-14-30-10-9-17(23)15-3-8-24(33)21(29)12-15/h4-7,9-10,13-15,21,24,33H,2-3,8,11-12,28-29H2,1H3,(H,32,34)/t15-,21-,24+/m1/s1
InChIKeyXQKKLBDDZJZNLU-FVFQAYNVSA-N
MW479.56 g/mol
LogP3.86
Rot. Bonds7

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

3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide (PubChem CID 59226416) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide
PubChem CID59226416
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC Name3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide
SMILESCCCOc1ccc(F)c(-c2ccc(N)c(C(=O)Nc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)n2)c1
InChIInChI=1S/C26H30FN5O3/c1-2-11-35-16-4-5-19(27)18(13-16)22-7-6-20(28)25(31-22)26(34)32-23-14-30-10-9-17(23)15-3-8-24(33)21(29)12-15/h4-7,9-10,13-15,21,24,33H,2-3,8,11-12,28-29H2,1H3,(H,32,34)/t15-,21-,24+/m1/s1
InChIKeyXQKKLBDDZJZNLU-FVFQAYNVSA-N
XLogP3.86
TPSA136.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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]-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]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide (CID 59226416) is 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-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]-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]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide is CCCOc1ccc(F)c(-c2ccc(N)c(C(=O)Nc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)n2)c1.
What is the InChIKey of 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide?
The InChIKey is XQKKLBDDZJZNLU-FVFQAYNVSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-2-11-35-16-4-5-19(27)18(13-16)22-7-6-20(28)25(31-22)26(34)32-23-14-30-10-9-17(23)15-3-8-24(33)21(29)12-15/h4-7,9-10,13-15,21,24,33H,2-3,8,11-12,28-29H2,1H3,(H,32,34)/t15-,21-,24+/m1/s1.
What are the key properties of 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide?
3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 3.86, 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]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 59226416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).