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

C24H31N5O — CID 92574913

IUPAC(3R,4R)-1-benzyl-N-(cyclopropylmethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESO=C(NCC1CC1)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccnc(N2CCCC2)n1
InChIInChI=1S/C24H31N5O/c30-23(26-14-18-8-9-18)21-17-28(15-19-6-2-1-3-7-19)16-20(21)22-10-11-25-24(27-22)29-12-4-5-13-29/h1-3,6-7,10-11,18,20-21H,4-5,8-9,12-17H2,(H,26,30)/t20-,21-/m0/s1
InChIKeyJSKWJDVPQGQSAL-SFTDATJTSA-N
MW405.55 g/mol
LogP2.82
Rot. Bonds7

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

(3R,4R)-1-benzyl-N-(cyclopropylmethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 92574913) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-N-(cyclopropylmethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-N-(cyclopropylmethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
PubChem CID92574913
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name(3R,4R)-1-benzyl-N-(cyclopropylmethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESO=C(NCC1CC1)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccnc(N2CCCC2)n1
InChIInChI=1S/C24H31N5O/c30-23(26-14-18-8-9-18)21-17-28(15-19-6-2-1-3-7-19)16-20(21)22-10-11-25-24(27-22)29-12-4-5-13-29/h1-3,6-7,10-11,18,20-21H,4-5,8-9,12-17H2,(H,26,30)/t20-,21-/m0/s1
InChIKeyJSKWJDVPQGQSAL-SFTDATJTSA-N
XLogP2.82
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-1-benzyl-N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92574919
(3S,4S)-1-[(3-chlorophenyl)methyl]-N-propan-2-yl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92580148
1-(2-methoxyacetyl)-N-(2-methoxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 110088565
(3S,4S)-1-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidine-3-carboxamide
CID 92584655
N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53031034
(3S,4S)-N-methyl-1-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610196
N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53031048
(3S,4S)-N-methyl-1-methylsulfonyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610206
trans-(1R,2R)-2-phenyl-N-[[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 97212321
(3S,4S)-N-methyl-1-(pyridine-3-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610195
1-benzyl-N-(cyclopropylmethyl)aziridine-2-carboxamide
CID 5188811
N-[(1-benzylpyrrolidin-3-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 56703727

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-N-(cyclopropylmethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-1-benzyl-N-(cyclopropylmethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (CID 92574913) is (3R,4R)-1-benzyl-N-(cyclopropylmethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-1-benzyl-N-(cyclopropylmethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-1-benzyl-N-(cyclopropylmethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is O=C(NCC1CC1)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccnc(N2CCCC2)n1.
What is the InChIKey of (3R,4R)-1-benzyl-N-(cyclopropylmethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is JSKWJDVPQGQSAL-SFTDATJTSA-N. The full InChI is InChI=1S/C24H31N5O/c30-23(26-14-18-8-9-18)21-17-28(15-19-6-2-1-3-7-19)16-20(21)22-10-11-25-24(27-22)29-12-4-5-13-29/h1-3,6-7,10-11,18,20-21H,4-5,8-9,12-17H2,(H,26,30)/t20-,21-/m0/s1.
What are the key properties of (3R,4R)-1-benzyl-N-(cyclopropylmethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
(3R,4R)-1-benzyl-N-(cyclopropylmethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 405.55 g/mol, XLogP of 2.82, 7 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-(cyclopropylmethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 92574913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).