(3S,4S)-N-methyl-1-(1H-pyrazole-5-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide

C18H23N7O2 — CID 92610192

IUPAC(3S,4S)-N-methyl-1-(1H-pyrazole-5-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2ccn[nH]2)C[C@H]1c1ccnc(N2CCCC2)n1
InChIInChI=1S/C18H23N7O2/c1-19-16(26)13-11-25(17(27)15-5-7-21-23-15)10-12(13)14-4-6-20-18(22-14)24-8-2-3-9-24/h4-7,12-13H,2-3,8-11H2,1H3,(H,19,26)(H,21,23)/t12-,13-/m1/s1
InChIKeyNJDXRJUPXFATCE-CHWSQXEVSA-N
MW369.43 g/mol
LogP0.40
Rot. Bonds4

About (3S,4S)-N-methyl-1-(1H-pyrazole-5-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide

(3S,4S)-N-methyl-1-(1H-pyrazole-5-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 92610192) has the molecular formula C18H23N7O2 and a molecular weight of 369.43 g/mol. Its IUPAC name is (3S,4S)-N-methyl-1-(1H-pyrazole-5-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-methyl-1-(1H-pyrazole-5-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
PubChem CID92610192
Molecular FormulaC18H23N7O2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Name(3S,4S)-N-methyl-1-(1H-pyrazole-5-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2ccn[nH]2)C[C@H]1c1ccnc(N2CCCC2)n1
InChIInChI=1S/C18H23N7O2/c1-19-16(26)13-11-25(17(27)15-5-7-21-23-15)10-12(13)14-4-6-20-18(22-14)24-8-2-3-9-24/h4-7,12-13H,2-3,8-11H2,1H3,(H,19,26)(H,21,23)/t12-,13-/m1/s1
InChIKeyNJDXRJUPXFATCE-CHWSQXEVSA-N
XLogP0.40
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-N-methyl-1-(pyridine-4-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610196
(3S,4S)-N-methyl-1-(pyridine-3-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610195
(3S,4S)-1-(6-methoxypyridine-3-carbonyl)-N-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610193
(3S,4S)-N-methyl-1-methylsulfonyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92610206
(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
1-(2-methoxyacetyl)-N-(2-methoxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 110088565
(3R,4R)-1-(cyclopentanecarbonyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92580226
[3-(methylamino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 63080160
(3R,4R)-1-(3-methylpyridine-4-carbonyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92563403
(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-(5-ethyl-1,2-oxazole-3-carbonyl)-N,N-dimethyl-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92589070
(3R,4R)-N,N-dimethyl-1-[(3R)-oxolane-3-carbonyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 92605926

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-methyl-1-(1H-pyrazole-5-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-methyl-1-(1H-pyrazole-5-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide (CID 92610192) is (3S,4S)-N-methyl-1-(1H-pyrazole-5-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-methyl-1-(1H-pyrazole-5-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-methyl-1-(1H-pyrazole-5-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(C(=O)c2ccn[nH]2)C[C@H]1c1ccnc(N2CCCC2)n1.
What is the InChIKey of (3S,4S)-N-methyl-1-(1H-pyrazole-5-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is NJDXRJUPXFATCE-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H23N7O2/c1-19-16(26)13-11-25(17(27)15-5-7-21-23-15)10-12(13)14-4-6-20-18(22-14)24-8-2-3-9-24/h4-7,12-13H,2-3,8-11H2,1H3,(H,19,26)(H,21,23)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-N-methyl-1-(1H-pyrazole-5-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide?
(3S,4S)-N-methyl-1-(1H-pyrazole-5-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 369.43 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-methyl-1-(1H-pyrazole-5-carbonyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 92610192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).