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

C27H32FN5O2 — CID 70907876

IUPAC3-amino-N-[4-[(1R,3R,4S)-3-amino-4-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide
SMILESCCCOc1ccc(F)c(-c2ccc(N)c(C(=O)Nc3cnccc3[C@@H]3CC[C@H](C)[C@H](N)C3)n2)c1
InChIInChI=1S/C27H32FN5O2/c1-3-12-35-18-6-7-21(28)20(14-18)24-9-8-22(29)26(32-24)27(34)33-25-15-31-11-10-19(25)17-5-4-16(2)23(30)13-17/h6-11,14-17,23H,3-5,12-13,29-30H2,1-2H3,(H,33,34)/t16-,17+,23+/m0/s1
InChIKeyUJJGYARZWXSZBM-YGKZAACZSA-N
MW477.58 g/mol
LogP5.14
Rot. Bonds7

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

3-amino-N-[4-[(1R,3R,4S)-3-amino-4-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide (PubChem CID 70907876) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(1R,3R,4S)-3-amino-4-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide
PubChem CID70907876
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC Name3-amino-N-[4-[(1R,3R,4S)-3-amino-4-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide
SMILESCCCOc1ccc(F)c(-c2ccc(N)c(C(=O)Nc3cnccc3[C@@H]3CC[C@H](C)[C@H](N)C3)n2)c1
InChIInChI=1S/C27H32FN5O2/c1-3-12-35-18-6-7-21(28)20(14-18)24-9-8-22(29)26(32-24)27(34)33-25-15-31-11-10-19(25)17-5-4-16(2)23(30)13-17/h6-11,14-17,23H,3-5,12-13,29-30H2,1-2H3,(H,33,34)/t16-,17+,23+/m0/s1
InChIKeyUJJGYARZWXSZBM-YGKZAACZSA-N
XLogP5.14
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide (CID 70907876) is 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-methylcyclohexyl]-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-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-methylcyclohexyl]-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](C)[C@H](N)C3)n2)c1.
What is the InChIKey of 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide?
The InChIKey is UJJGYARZWXSZBM-YGKZAACZSA-N. The full InChI is InChI=1S/C27H32FN5O2/c1-3-12-35-18-6-7-21(28)20(14-18)24-9-8-22(29)26(32-24)27(34)33-25-15-31-11-10-19(25)17-5-4-16(2)23(30)13-17/h6-11,14-17,23H,3-5,12-13,29-30H2,1-2H3,(H,33,34)/t16-,17+,23+/m0/s1.
What are the key properties of 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide?
3-amino-N-[4-[(1R,3R,4S)-3-amino-4-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide has a molecular weight of 477.58 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-5-propoxyphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 70907876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).