N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-6-[[(1S,2S)-2-methylcyclopropyl]methylamino]pyridine-4-carboxamide

C27H33FN4O2 — CID 70214451

IUPACN-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-6-[[(1S,2S)-2-methylcyclopropyl]methylamino]pyridine-4-carboxamide
SMILESC[C@H]1C[C@@H]1CNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCC#CC2CC2)cc(F)n1
InChIInChI=1S/C27H33FN4O2/c1-18-12-22(18)16-30-26-15-21(14-25(28)32-26)27(34)31-23(13-20-6-3-2-4-7-20)24(33)17-29-11-5-8-19-9-10-19/h2-4,6-7,14-15,18-19,22-24,29,33H,9-13,16-17H2,1H3,(H,30,32)(H,31,34)/t18-,22+,23-,24+/m0/s1
InChIKeyCPYVNIXOXUIYNE-UFONIEFXSA-N
MW464.59 g/mol
LogP2.99
Rot. Bonds11

About N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-6-[[(1S,2S)-2-methylcyclopropyl]methylamino]pyridine-4-carboxamide

N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-6-[[(1S,2S)-2-methylcyclopropyl]methylamino]pyridine-4-carboxamide (PubChem CID 70214451) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-6-[[(1S,2S)-2-methylcyclopropyl]methylamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-6-[[(1S,2S)-2-methylcyclopropyl]methylamino]pyridine-4-carboxamide
PubChem CID70214451
Molecular FormulaC27H33FN4O2
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC NameN-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-6-[[(1S,2S)-2-methylcyclopropyl]methylamino]pyridine-4-carboxamide
SMILESC[C@H]1C[C@@H]1CNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCC#CC2CC2)cc(F)n1
InChIInChI=1S/C27H33FN4O2/c1-18-12-22(18)16-30-26-15-21(14-25(28)32-26)27(34)31-23(13-20-6-3-2-4-7-20)24(33)17-29-11-5-8-19-9-10-19/h2-4,6-7,14-15,18-19,22-24,29,33H,9-13,16-17H2,1H3,(H,30,32)(H,31,34)/t18-,22+,23-,24+/m0/s1
InChIKeyCPYVNIXOXUIYNE-UFONIEFXSA-N
XLogP2.99
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 70214483
N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[(2S)-3-methylbutan-2-yl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 46927553
N-[(2S,3R)-4-[(1-ethynylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 46927552
5-bromo-1-N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 70214446
2-chloro-N-[4-[(4-cyclopropyl-2-methylbut-3-yn-2-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-6-morpholin-4-ylpyridine-4-carboxamide
CID 90839425
N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide
CID 11397650
2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide
CID 91102690
N-[(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 59132104
N-[(2S,3R)-3,4-dihydroxy-1-phenylbutan-2-yl]benzamide
CID 15293513
tert-butyl N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylmethylamino)-1-phenylbutan-2-yl]carbamate
CID 69428367
2-[(2-methylcyclopropyl)methylamino]quinoline-4-carboxylic acid
CID 113463887
N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-3-propylbenzamide
CID 69424338

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-6-[[(1S,2S)-2-methylcyclopropyl]methylamino]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-6-[[(1S,2S)-2-methylcyclopropyl]methylamino]pyridine-4-carboxamide (CID 70214451) is N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-6-[[(1S,2S)-2-methylcyclopropyl]methylamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-6-[[(1S,2S)-2-methylcyclopropyl]methylamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-6-[[(1S,2S)-2-methylcyclopropyl]methylamino]pyridine-4-carboxamide is C[C@H]1C[C@@H]1CNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCC#CC2CC2)cc(F)n1.
What is the InChIKey of N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-6-[[(1S,2S)-2-methylcyclopropyl]methylamino]pyridine-4-carboxamide?
The InChIKey is CPYVNIXOXUIYNE-UFONIEFXSA-N. The full InChI is InChI=1S/C27H33FN4O2/c1-18-12-22(18)16-30-26-15-21(14-25(28)32-26)27(34)31-23(13-20-6-3-2-4-7-20)24(33)17-29-11-5-8-19-9-10-19/h2-4,6-7,14-15,18-19,22-24,29,33H,9-13,16-17H2,1H3,(H,30,32)(H,31,34)/t18-,22+,23-,24+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-6-[[(1S,2S)-2-methylcyclopropyl]methylamino]pyridine-4-carboxamide?
N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-6-[[(1S,2S)-2-methylcyclopropyl]methylamino]pyridine-4-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 2.99, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-6-[[(1S,2S)-2-methylcyclopropyl]methylamino]pyridine-4-carboxamide is sourced from PubChem (CID 70214451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).