(2S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide

C27H29FN4O2 — CID 170413362

IUPAC(2S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCCN2C(=O)Cc2cccnn2)c2ccccc2)cc1F
InChIInChI=1S/C27H29FN4O2/c1-18(2)22-13-12-20(16-23(22)28)26(19-8-4-3-5-9-19)30-27(34)24-11-7-15-32(24)25(33)17-21-10-6-14-29-31-21/h3-6,8-10,12-14,16,18,24,26H,7,11,15,17H2,1-2H3,(H,30,34)/t24-,26-/m0/s1
InChIKeyMQPQFPGKJSTOEQ-AHWVRZQESA-N
MW460.55 g/mol
LogP4.18
Rot. Bonds7

About (2S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 170413362) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is (2S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID170413362
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name(2S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCCN2C(=O)Cc2cccnn2)c2ccccc2)cc1F
InChIInChI=1S/C27H29FN4O2/c1-18(2)22-13-12-20(16-23(22)28)26(19-8-4-3-5-9-19)30-27(34)24-11-7-15-32(24)25(33)17-21-10-6-14-29-31-21/h3-6,8-10,12-14,16,18,24,26H,7,11,15,17H2,1-2H3,(H,30,34)/t24-,26-/m0/s1
InChIKeyMQPQFPGKJSTOEQ-AHWVRZQESA-N
XLogP4.18
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[2-[(2S)-2-[[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]piperazine-1-carboxylate
CID 170405071
(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
[2-oxo-2-[2-[[phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamic acid
CID 175570339
1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide
CID 175878208
N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-3-[2-(2H-triazol-4-yl)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 165139356
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
1-acetyl-N-[(4-chlorophenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 78798467
1-(2-aminopropanoyl)-N-benzhydrylpyrrolidine-2-carboxamide
CID 166861237
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)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxamide
CID 167188437
4-fluoro-N-[(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[1-(1,3,4-oxadiazol-2-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 165140309
(2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 122192538

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide (CID 170413362) is (2S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCCN2C(=O)Cc2cccnn2)c2ccccc2)cc1F.
What is the InChIKey of (2S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is MQPQFPGKJSTOEQ-AHWVRZQESA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-18(2)22-13-12-20(16-23(22)28)26(19-8-4-3-5-9-19)30-27(34)24-11-7-15-32(24)25(33)17-21-10-6-14-29-31-21/h3-6,8-10,12-14,16,18,24,26H,7,11,15,17H2,1-2H3,(H,30,34)/t24-,26-/m0/s1.
What are the key properties of (2S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 460.55 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170413362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).