(3R,4R)-1-benzyl-N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide

C26H28FN5O — CID 92574919

IUPAC(3R,4R)-1-benzyl-N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccccc1F)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccnc(N2CCCC2)n1
InChIInChI=1S/C26H28FN5O/c27-22-10-4-5-11-24(22)29-25(33)21-18-31(16-19-8-2-1-3-9-19)17-20(21)23-12-13-28-26(30-23)32-14-6-7-15-32/h1-5,8-13,20-21H,6-7,14-18H2,(H,29,33)/t20-,21-/m0/s1
InChIKeyNFAWEGCNVNIIGZ-SFTDATJTSA-N
MW445.54 g/mol
LogP4.07
Rot. Bonds6

About (3R,4R)-1-benzyl-N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide

(3R,4R)-1-benzyl-N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 92574919) has the molecular formula C26H28FN5O and a molecular weight of 445.54 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
PubChem CID92574919
Molecular FormulaC26H28FN5O
Molecular Weight445.54 g/mol
Exact Mass445.23
IUPAC Name(3R,4R)-1-benzyl-N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccccc1F)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccnc(N2CCCC2)n1
InChIInChI=1S/C26H28FN5O/c27-22-10-4-5-11-24(22)29-25(33)21-18-31(16-19-8-2-1-3-9-19)17-20(21)23-12-13-28-26(30-23)32-14-6-7-15-32/h1-5,8-13,20-21H,6-7,14-18H2,(H,29,33)/t20-,21-/m0/s1
InChIKeyNFAWEGCNVNIIGZ-SFTDATJTSA-N
XLogP4.07
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-1-benzyl-N-(cyclopropylmethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92574913
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CID 92580148
(3S,4S)-1-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidine-3-carboxamide
CID 92584655
N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56920931
(3S,4S)-N-methyl-1-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
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CID 92610206
(3S,4S)-N-methyl-1-(pyridine-3-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610195
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CID 43921368
1-[(3-chlorophenyl)methyl]-N-(2-fluorophenyl)piperidine-3-carboxamide
CID 43921370
N-(4-phenylmethoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297617
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)piperidine-3-carboxamide
CID 3975297
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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-1-benzyl-N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (CID 92574919) is (3R,4R)-1-benzyl-N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-1-benzyl-N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-1-benzyl-N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is O=C(Nc1ccccc1F)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccnc(N2CCCC2)n1.
What is the InChIKey of (3R,4R)-1-benzyl-N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is NFAWEGCNVNIIGZ-SFTDATJTSA-N. The full InChI is InChI=1S/C26H28FN5O/c27-22-10-4-5-11-24(22)29-25(33)21-18-31(16-19-8-2-1-3-9-19)17-20(21)23-12-13-28-26(30-23)32-14-6-7-15-32/h1-5,8-13,20-21H,6-7,14-18H2,(H,29,33)/t20-,21-/m0/s1.
What are the key properties of (3R,4R)-1-benzyl-N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
(3R,4R)-1-benzyl-N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzyl-N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 92574919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).