(2S,4R)-N-[(2-amino-1-methyl-2H-pyridin-3-yl)-(3-methyl-4-propan-2-ylphenyl)methyl]-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide

C26H36FN7O2 — CID 165140758

IUPAC(2S,4R)-N-[(2-amino-1-methyl-2H-pyridin-3-yl)-(3-methyl-4-propan-2-ylphenyl)methyl]-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCc1cc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CC2=CNNN2)C2=CC=CN(C)C2N)ccc1C(C)C
InChIInChI=1S/C26H36FN7O2/c1-15(2)20-8-7-17(10-16(20)3)24(21-6-5-9-33(4)25(21)28)30-26(36)22-11-18(27)14-34(22)23(35)12-19-13-29-32-31-19/h5-10,13,15,18,22,24-25,29,31-32H,11-12,14,28H2,1-4H3,(H,30,36)/t18-,22+,24?,25?/m1/s1
InChIKeyULYOLYVGIGJRBB-QQUTYESBSA-N
MW497.62 g/mol
LogP1.73
Rot. Bonds7

About (2S,4R)-N-[(2-amino-1-methyl-2H-pyridin-3-yl)-(3-methyl-4-propan-2-ylphenyl)methyl]-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[(2-amino-1-methyl-2H-pyridin-3-yl)-(3-methyl-4-propan-2-ylphenyl)methyl]-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 165140758) has the molecular formula C26H36FN7O2 and a molecular weight of 497.62 g/mol. Its IUPAC name is (2S,4R)-N-[(2-amino-1-methyl-2H-pyridin-3-yl)-(3-methyl-4-propan-2-ylphenyl)methyl]-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2-amino-1-methyl-2H-pyridin-3-yl)-(3-methyl-4-propan-2-ylphenyl)methyl]-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID165140758
Molecular FormulaC26H36FN7O2
Molecular Weight497.62 g/mol
Exact Mass497.29
IUPAC Name(2S,4R)-N-[(2-amino-1-methyl-2H-pyridin-3-yl)-(3-methyl-4-propan-2-ylphenyl)methyl]-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCc1cc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CC2=CNNN2)C2=CC=CN(C)C2N)ccc1C(C)C
InChIInChI=1S/C26H36FN7O2/c1-15(2)20-8-7-17(10-16(20)3)24(21-6-5-9-33(4)25(21)28)30-26(36)22-11-18(27)14-34(22)23(35)12-19-13-29-32-31-19/h5-10,13,15,18,22,24-25,29,31-32H,11-12,14,28H2,1-4H3,(H,30,36)/t18-,22+,24?,25?/m1/s1
InChIKeyULYOLYVGIGJRBB-QQUTYESBSA-N
XLogP1.73
TPSA114.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide
CID 171097517
(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167188715
(2S,4R)-1-[2-(2,3-dihydro-1H-triazol-4-yl)propanoyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 165140057
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2-methylpyrazol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139190
4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140346
(2S,4R)-4-fluoro-N-[(R)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 175878118
[(Z)-4-[(2S,4R)-4-fluoro-2-[[(3-fluoro-4-propan-2-ylphenyl)-(5-fluoro-3-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-2-hydrazinyl-4-oxobut-1-enyl]azanium
CID 171097552
(2S,4R)-4-fluoro-1-[2-(1-methylpyrazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140507
4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)triazol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 165139598
(2S,4R)-1-[(Z)-4-amino-3-hydrazinylbut-3-enoyl]-4-fluoro-N-[phenyl-[4-propan-2-yl-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 174321620
(2S,4R)-4-fluoro-1-(2-methylsulfonylacetyl)-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140492
(2S,4R)-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-(3-methoxyphenyl)methyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140150

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2-amino-1-methyl-2H-pyridin-3-yl)-(3-methyl-4-propan-2-ylphenyl)methyl]-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2-amino-1-methyl-2H-pyridin-3-yl)-(3-methyl-4-propan-2-ylphenyl)methyl]-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 165140758) is (2S,4R)-N-[(2-amino-1-methyl-2H-pyridin-3-yl)-(3-methyl-4-propan-2-ylphenyl)methyl]-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2-amino-1-methyl-2H-pyridin-3-yl)-(3-methyl-4-propan-2-ylphenyl)methyl]-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2-amino-1-methyl-2H-pyridin-3-yl)-(3-methyl-4-propan-2-ylphenyl)methyl]-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide is Cc1cc(C(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CC2=CNNN2)C2=CC=CN(C)C2N)ccc1C(C)C.
What is the InChIKey of (2S,4R)-N-[(2-amino-1-methyl-2H-pyridin-3-yl)-(3-methyl-4-propan-2-ylphenyl)methyl]-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is ULYOLYVGIGJRBB-QQUTYESBSA-N. The full InChI is InChI=1S/C26H36FN7O2/c1-15(2)20-8-7-17(10-16(20)3)24(21-6-5-9-33(4)25(21)28)30-26(36)22-11-18(27)14-34(22)23(35)12-19-13-29-32-31-19/h5-10,13,15,18,22,24-25,29,31-32H,11-12,14,28H2,1-4H3,(H,30,36)/t18-,22+,24?,25?/m1/s1.
What are the key properties of (2S,4R)-N-[(2-amino-1-methyl-2H-pyridin-3-yl)-(3-methyl-4-propan-2-ylphenyl)methyl]-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[(2-amino-1-methyl-2H-pyridin-3-yl)-(3-methyl-4-propan-2-ylphenyl)methyl]-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 1.73, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(2-amino-1-methyl-2H-pyridin-3-yl)-(3-methyl-4-propan-2-ylphenyl)methyl]-1-[2-(2,3-dihydro-1H-triazol-4-yl)acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 165140758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).