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

C23H23F2N5O2 — CID 46178860

IUPAC3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
SMILESNc1ccc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1[C@@H]1CC[C@H](O)[C@H](N)C1
InChIInChI=1S/C23H23F2N5O2/c24-14-2-1-3-15(25)21(14)18-6-5-16(26)22(29-18)23(32)30-19-11-28-9-8-13(19)12-4-7-20(31)17(27)10-12/h1-3,5-6,8-9,11-12,17,20,31H,4,7,10,26-27H2,(H,30,32)/t12-,17-,20+/m1/s1
InChIKeyBKUXTVCORRDHGA-XSXHMXBXSA-N
MW439.47 g/mol
LogP3.21
Rot. Bonds4

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

3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide (PubChem CID 46178860) has the molecular formula C23H23F2N5O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
PubChem CID46178860
Molecular FormulaC23H23F2N5O2
Molecular Weight439.47 g/mol
Exact Mass439.18
IUPAC Name3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
SMILESNc1ccc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1[C@@H]1CC[C@H](O)[C@H](N)C1
InChIInChI=1S/C23H23F2N5O2/c24-14-2-1-3-15(25)21(14)18-6-5-16(26)22(29-18)23(32)30-19-11-28-9-8-13(19)12-4-7-20(31)17(27)10-12/h1-3,5-6,8-9,11-12,17,20,31H,4,7,10,26-27H2,(H,30,32)/t12-,17-,20+/m1/s1
InChIKeyBKUXTVCORRDHGA-XSXHMXBXSA-N
XLogP3.21
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.21
H-Bond Donors ≤ 54
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-hydroxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide (CID 46178860) is 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide is Nc1ccc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1[C@@H]1CC[C@H](O)[C@H](N)C1.
What is the InChIKey of 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide?
The InChIKey is BKUXTVCORRDHGA-XSXHMXBXSA-N. The full InChI is InChI=1S/C23H23F2N5O2/c24-14-2-1-3-15(25)21(14)18-6-5-16(26)22(29-18)23(32)30-19-11-28-9-8-13(19)12-4-7-20(31)17(27)10-12/h1-3,5-6,8-9,11-12,17,20,31H,4,7,10,26-27H2,(H,30,32)/t12-,17-,20+/m1/s1.
What are the key properties of 3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide?
3-amino-N-[4-[(1R,3R,4S)-3-amino-4-hydroxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 4 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-hydroxycyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide is sourced from PubChem (CID 46178860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).