(3S,4S)-1-[(3-chlorophenyl)methyl]-N-propan-2-yl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide

C23H30ClN5O — CID 92580148

IUPAC(3S,4S)-1-[(3-chlorophenyl)methyl]-N-propan-2-yl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)[C@@H]1CN(Cc2cccc(Cl)c2)C[C@H]1c1ccnc(N2CCCC2)n1
InChIInChI=1S/C23H30ClN5O/c1-16(2)26-22(30)20-15-28(13-17-6-5-7-18(24)12-17)14-19(20)21-8-9-25-23(27-21)29-10-3-4-11-29/h5-9,12,16,19-20H,3-4,10-11,13-15H2,1-2H3,(H,26,30)/t19-,20-/m1/s1
InChIKeyMOVIYLQWTRPCFZ-WOJBJXKFSA-N
MW427.98 g/mol
LogP3.47
Rot. Bonds6

About (3S,4S)-1-[(3-chlorophenyl)methyl]-N-propan-2-yl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide

(3S,4S)-1-[(3-chlorophenyl)methyl]-N-propan-2-yl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 92580148) has the molecular formula C23H30ClN5O and a molecular weight of 427.98 g/mol. Its IUPAC name is (3S,4S)-1-[(3-chlorophenyl)methyl]-N-propan-2-yl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(3-chlorophenyl)methyl]-N-propan-2-yl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
PubChem CID92580148
Molecular FormulaC23H30ClN5O
Molecular Weight427.98 g/mol
Exact Mass427.21
IUPAC Name(3S,4S)-1-[(3-chlorophenyl)methyl]-N-propan-2-yl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)[C@@H]1CN(Cc2cccc(Cl)c2)C[C@H]1c1ccnc(N2CCCC2)n1
InChIInChI=1S/C23H30ClN5O/c1-16(2)26-22(30)20-15-28(13-17-6-5-7-18(24)12-17)14-19(20)21-8-9-25-23(27-21)29-10-3-4-11-29/h5-9,12,16,19-20H,3-4,10-11,13-15H2,1-2H3,(H,26,30)/t19-,20-/m1/s1
InChIKeyMOVIYLQWTRPCFZ-WOJBJXKFSA-N
XLogP3.47
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-[(2,5-dimethylthiophen-3-yl)methyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92600893
(3R,4R)-1-benzyl-N-(cyclopropylmethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92574913
(3R,4R)-1-benzyl-N-(2-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92574919
(3R,4R)-1-(cyclopentanecarbonyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92580226
(3R,4R)-N-propan-2-yl-1-(1-propan-2-ylpyrazole-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92580189
(3R,4R)-4-(2-morpholin-4-ylpyrimidin-4-yl)-1-[(3S)-oxolane-3-carbonyl]-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92580229
(3R,4R)-1-(3-methoxypropanoyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92580230
(3S,4S)-1-benzyl-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidine-3-carboxamide
CID 92584655
(3S,4S)-N-methyl-1-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610196
(3R,4R)-1-(3-methylpyridine-4-carbonyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92563403
(3S,4S)-N-methyl-1-methylsulfonyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610206
N-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 172902467

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-chlorophenyl)methyl]-N-propan-2-yl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[(3-chlorophenyl)methyl]-N-propan-2-yl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (CID 92580148) is (3S,4S)-1-[(3-chlorophenyl)methyl]-N-propan-2-yl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[(3-chlorophenyl)methyl]-N-propan-2-yl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[(3-chlorophenyl)methyl]-N-propan-2-yl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is CC(C)NC(=O)[C@@H]1CN(Cc2cccc(Cl)c2)C[C@H]1c1ccnc(N2CCCC2)n1.
What is the InChIKey of (3S,4S)-1-[(3-chlorophenyl)methyl]-N-propan-2-yl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is MOVIYLQWTRPCFZ-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H30ClN5O/c1-16(2)26-22(30)20-15-28(13-17-6-5-7-18(24)12-17)14-19(20)21-8-9-25-23(27-21)29-10-3-4-11-29/h5-9,12,16,19-20H,3-4,10-11,13-15H2,1-2H3,(H,26,30)/t19-,20-/m1/s1.
What are the key properties of (3S,4S)-1-[(3-chlorophenyl)methyl]-N-propan-2-yl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[(3-chlorophenyl)methyl]-N-propan-2-yl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 427.98 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-chlorophenyl)methyl]-N-propan-2-yl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 92580148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).