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

C23H21F3N8O — CID 72549145

IUPACN-[4-[(3R,4S,5S)-3-amino-4-azido-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=[N+]=[N-]
InChIInChI=1S/C23H21F3N8O/c1-12-10-34(11-16(27)21(12)32-33-28)19-7-8-29-9-18(19)31-23(35)17-6-5-15(26)22(30-17)20-13(24)3-2-4-14(20)25/h2-9,12,16,21H,10-11,27H2,1H3,(H,31,35)/t12-,16+,21-/m0/s1
InChIKeyMJPYWISFUHSOCG-LSWYUMSHSA-N
MW482.47 g/mol
LogP4.28
Rot. Bonds5

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

N-[4-[(3R,4S,5S)-3-amino-4-azido-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 72549145) has the molecular formula C23H21F3N8O and a molecular weight of 482.47 g/mol. Its IUPAC name is N-[4-[(3R,4S,5S)-3-amino-4-azido-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R,4S,5S)-3-amino-4-azido-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID72549145
Molecular FormulaC23H21F3N8O
Molecular Weight482.47 g/mol
Exact Mass482.18
IUPAC NameN-[4-[(3R,4S,5S)-3-amino-4-azido-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=[N+]=[N-]
InChIInChI=1S/C23H21F3N8O/c1-12-10-34(11-16(27)21(12)32-33-28)19-7-8-29-9-18(19)31-23(35)17-6-5-15(26)22(30-17)20-13(24)3-2-4-14(20)25/h2-9,12,16,21H,10-11,27H2,1H3,(H,31,35)/t12-,16+,21-/m0/s1
InChIKeyMJPYWISFUHSOCG-LSWYUMSHSA-N
XLogP4.28
TPSA132.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4S,5S)-3-amino-4-azido-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(3R,4S,5S)-3-amino-4-azido-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 72549145) is N-[4-[(3R,4S,5S)-3-amino-4-azido-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-amino-4-azido-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(3R,4S,5S)-3-amino-4-azido-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=[N+]=[N-].
What is the InChIKey of N-[4-[(3R,4S,5S)-3-amino-4-azido-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is MJPYWISFUHSOCG-LSWYUMSHSA-N. The full InChI is InChI=1S/C23H21F3N8O/c1-12-10-34(11-16(27)21(12)32-33-28)19-7-8-29-9-18(19)31-23(35)17-6-5-15(26)22(30-17)20-13(24)3-2-4-14(20)25/h2-9,12,16,21H,10-11,27H2,1H3,(H,31,35)/t12-,16+,21-/m0/s1.
What are the key properties of N-[4-[(3R,4S,5S)-3-amino-4-azido-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(3R,4S,5S)-3-amino-4-azido-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 482.47 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4S,5S)-3-amino-4-azido-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 72549145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).