N-[4-[(3R,4S,5S)-3,4-diamino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

C23H23F3N6O — CID 91937559

IUPACN-[4-[(3R,4S,5S)-3,4-diamino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1N
InChIInChI=1S/C23H23F3N6O/c1-12-10-32(11-16(27)21(12)28)19-7-8-29-9-18(19)31-23(33)17-6-5-15(26)22(30-17)20-13(24)3-2-4-14(20)25/h2-9,12,16,21H,10-11,27-28H2,1H3,(H,31,33)/t12-,16+,21-/m0/s1
InChIKeyXEQARXMAIVALIC-LSWYUMSHSA-N
MW456.47 g/mol
LogP2.92
Rot. Bonds4

About N-[4-[(3R,4S,5S)-3,4-diamino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

N-[4-[(3R,4S,5S)-3,4-diamino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 91937559) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is N-[4-[(3R,4S,5S)-3,4-diamino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R,4S,5S)-3,4-diamino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID91937559
Molecular FormulaC23H23F3N6O
Molecular Weight456.47 g/mol
Exact Mass456.19
IUPAC NameN-[4-[(3R,4S,5S)-3,4-diamino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1N
InChIInChI=1S/C23H23F3N6O/c1-12-10-32(11-16(27)21(12)28)19-7-8-29-9-18(19)31-23(33)17-6-5-15(26)22(30-17)20-13(24)3-2-4-14(20)25/h2-9,12,16,21H,10-11,27-28H2,1H3,(H,31,33)/t12-,16+,21-/m0/s1
InChIKeyXEQARXMAIVALIC-LSWYUMSHSA-N
XLogP2.92
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4S,5S)-3,4-diamino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(3R,4S,5S)-3,4-diamino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 91937559) is N-[4-[(3R,4S,5S)-3,4-diamino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(3R,4S,5S)-3,4-diamino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(3R,4S,5S)-3,4-diamino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1N.
What is the InChIKey of N-[4-[(3R,4S,5S)-3,4-diamino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is XEQARXMAIVALIC-LSWYUMSHSA-N. The full InChI is InChI=1S/C23H23F3N6O/c1-12-10-32(11-16(27)21(12)28)19-7-8-29-9-18(19)31-23(33)17-6-5-15(26)22(30-17)20-13(24)3-2-4-14(20)25/h2-9,12,16,21H,10-11,27-28H2,1H3,(H,31,33)/t12-,16+,21-/m0/s1.
What are the key properties of N-[4-[(3R,4S,5S)-3,4-diamino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(3R,4S,5S)-3,4-diamino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 456.47 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4S,5S)-3,4-diamino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 91937559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).