N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide

C17H23F2N3O3 — CID 75536792

IUPACN-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide
SMILESO=C(NC[C@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O)c1ccncc1
InChIInChI=1S/C17H23F2N3O3/c18-17(19)5-1-12(2-6-17)22-13-10-25-14(15(13)23)9-21-16(24)11-3-7-20-8-4-11/h3-4,7-8,12-15,22-23H,1-2,5-6,9-10H2,(H,21,24)/t13-,14-,15+/m1/s1
InChIKeyGIASGVZVXDERQI-KFWWJZLASA-N
MW355.39 g/mol
LogP1.11
Rot. Bonds5

About N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide

N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide (PubChem CID 75536792) has the molecular formula C17H23F2N3O3 and a molecular weight of 355.39 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide
PubChem CID75536792
Molecular FormulaC17H23F2N3O3
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC NameN-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide
SMILESO=C(NC[C@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O)c1ccncc1
InChIInChI=1S/C17H23F2N3O3/c18-17(19)5-1-12(2-6-17)22-13-10-25-14(15(13)23)9-21-16(24)11-3-7-20-8-4-11/h3-4,7-8,12-15,22-23H,1-2,5-6,9-10H2,(H,21,24)/t13-,14-,15+/m1/s1
InChIKeyGIASGVZVXDERQI-KFWWJZLASA-N
XLogP1.11
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide (CID 75536792) is N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide is O=C(NC[C@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O)c1ccncc1.
What is the InChIKey of N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide?
The InChIKey is GIASGVZVXDERQI-KFWWJZLASA-N. The full InChI is InChI=1S/C17H23F2N3O3/c18-17(19)5-1-12(2-6-17)22-13-10-25-14(15(13)23)9-21-16(24)11-3-7-20-8-4-11/h3-4,7-8,12-15,22-23H,1-2,5-6,9-10H2,(H,21,24)/t13-,14-,15+/m1/s1.
What are the key properties of N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide?
N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide has a molecular weight of 355.39 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R)-4-[(4,4-difluorocyclohexyl)amino]-3-hydroxyoxolan-2-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 75536792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).