(3R,4S)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C20H34N4O — CID 120919648

IUPAC(3R,4S)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCCC(C)(C)C1CCC(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC1
InChIInChI=1S/C20H34N4O/c1-5-20(2,3)15-6-8-16(9-7-15)23-19(25)18-12-21-11-17(18)14-10-22-24(4)13-14/h10,13,15-18,21H,5-9,11-12H2,1-4H3,(H,23,25)/t15?,16?,17-,18+/m1/s1
InChIKeyDRTAMEPJFIFQEC-HIEASXQVSA-N
MW346.52 g/mol
LogP2.83
Rot. Bonds5

About (3R,4S)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120919648) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is (3R,4S)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120919648
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name(3R,4S)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCCC(C)(C)C1CCC(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC1
InChIInChI=1S/C20H34N4O/c1-5-20(2,3)15-6-8-16(9-7-15)23-19(25)18-12-21-11-17(18)14-10-22-24(4)13-14/h10,13,15-18,21H,5-9,11-12H2,1-4H3,(H,23,25)/t15?,16?,17-,18+/m1/s1
InChIKeyDRTAMEPJFIFQEC-HIEASXQVSA-N
XLogP2.83
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120919648) is (3R,4S)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is CCC(C)(C)C1CCC(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC1.
What is the InChIKey of (3R,4S)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is DRTAMEPJFIFQEC-HIEASXQVSA-N. The full InChI is InChI=1S/C20H34N4O/c1-5-20(2,3)15-6-8-16(9-7-15)23-19(25)18-12-21-11-17(18)14-10-22-24(4)13-14/h10,13,15-18,21H,5-9,11-12H2,1-4H3,(H,23,25)/t15?,16?,17-,18+/m1/s1.
What are the key properties of (3R,4S)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 346.52 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120919648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).