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

C24H22F5N5O — CID 46178531

IUPAC3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
SMILESNc1ccc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1[C@H]1C[C@@H](N)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C24H22F5N5O/c25-16-2-1-3-17(26)21(16)19-5-4-18(31)22(33-19)23(35)34-20-11-32-7-6-15(20)12-8-13(24(27,28)29)10-14(30)9-12/h1-7,11-14H,8-10,30-31H2,(H,34,35)/t12-,13+,14-/m1/s1
InChIKeyFAHDUHMZUVZGJA-HZSPNIEDSA-N
MW491.46 g/mol
LogP5.03
Rot. Bonds4

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

3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide (PubChem CID 46178531) has the molecular formula C24H22F5N5O and a molecular weight of 491.46 g/mol. Its IUPAC name is 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
PubChem CID46178531
Molecular FormulaC24H22F5N5O
Molecular Weight491.46 g/mol
Exact Mass491.17
IUPAC Name3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
SMILESNc1ccc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1[C@H]1C[C@@H](N)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C24H22F5N5O/c25-16-2-1-3-17(26)21(16)19-5-4-18(31)22(33-19)23(35)34-20-11-32-7-6-15(20)12-8-13(24(27,28)29)10-14(30)9-12/h1-7,11-14H,8-10,30-31H2,(H,34,35)/t12-,13+,14-/m1/s1
InChIKeyFAHDUHMZUVZGJA-HZSPNIEDSA-N
XLogP5.03
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.46
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide (CID 46178531) is 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide is Nc1ccc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1[C@H]1C[C@@H](N)C[C@@H](C(F)(F)F)C1.
What is the InChIKey of 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide?
The InChIKey is FAHDUHMZUVZGJA-HZSPNIEDSA-N. The full InChI is InChI=1S/C24H22F5N5O/c25-16-2-1-3-17(26)21(16)19-5-4-18(31)22(33-19)23(35)34-20-11-32-7-6-15(20)12-8-13(24(27,28)29)10-14(30)9-12/h1-7,11-14H,8-10,30-31H2,(H,34,35)/t12-,13+,14-/m1/s1.
What are the key properties of 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide?
3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide has a molecular weight of 491.46 g/mol, XLogP of 5.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[(1R,3R,5S)-3-amino-5-(trifluoromethyl)cyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide is sourced from PubChem (CID 46178531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).