(3S,4S)-1-(cyclopropylmethyl)-3-(2-pyrimidin-2-ylpyrrolidine-1-carbonyl)piperidine-4-carboxamide

C19H27N5O2 — CID 134209240

IUPAC(3S,4S)-1-(cyclopropylmethyl)-3-(2-pyrimidin-2-ylpyrrolidine-1-carbonyl)piperidine-4-carboxamide
SMILESNC(=O)[C@H]1CCN(CC2CC2)C[C@H]1C(=O)N1CCCC1c1ncccn1
InChIInChI=1S/C19H27N5O2/c20-17(25)14-6-10-23(11-13-4-5-13)12-15(14)19(26)24-9-1-3-16(24)18-21-7-2-8-22-18/h2,7-8,13-16H,1,3-6,9-12H2,(H2,20,25)/t14-,15+,16?/m0/s1
InChIKeyBLESVRPICIKHTD-QMRHZFGWSA-N
MW357.46 g/mol
LogP0.97
Rot. Bonds5

About (3S,4S)-1-(cyclopropylmethyl)-3-(2-pyrimidin-2-ylpyrrolidine-1-carbonyl)piperidine-4-carboxamide

(3S,4S)-1-(cyclopropylmethyl)-3-(2-pyrimidin-2-ylpyrrolidine-1-carbonyl)piperidine-4-carboxamide (PubChem CID 134209240) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (3S,4S)-1-(cyclopropylmethyl)-3-(2-pyrimidin-2-ylpyrrolidine-1-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(cyclopropylmethyl)-3-(2-pyrimidin-2-ylpyrrolidine-1-carbonyl)piperidine-4-carboxamide
PubChem CID134209240
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name(3S,4S)-1-(cyclopropylmethyl)-3-(2-pyrimidin-2-ylpyrrolidine-1-carbonyl)piperidine-4-carboxamide
SMILESNC(=O)[C@H]1CCN(CC2CC2)C[C@H]1C(=O)N1CCCC1c1ncccn1
InChIInChI=1S/C19H27N5O2/c20-17(25)14-6-10-23(11-13-4-5-13)12-15(14)19(26)24-9-1-3-16(24)18-21-7-2-8-22-18/h2,7-8,13-16H,1,3-6,9-12H2,(H2,20,25)/t14-,15+,16?/m0/s1
InChIKeyBLESVRPICIKHTD-QMRHZFGWSA-N
XLogP0.97
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(cyclopropylmethyl)-3-(2-pyrimidin-2-ylpyrrolidine-1-carbonyl)piperidine-4-carboxamide?
The IUPAC name of (3S,4S)-1-(cyclopropylmethyl)-3-(2-pyrimidin-2-ylpyrrolidine-1-carbonyl)piperidine-4-carboxamide (CID 134209240) is (3S,4S)-1-(cyclopropylmethyl)-3-(2-pyrimidin-2-ylpyrrolidine-1-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for (3S,4S)-1-(cyclopropylmethyl)-3-(2-pyrimidin-2-ylpyrrolidine-1-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for (3S,4S)-1-(cyclopropylmethyl)-3-(2-pyrimidin-2-ylpyrrolidine-1-carbonyl)piperidine-4-carboxamide is NC(=O)[C@H]1CCN(CC2CC2)C[C@H]1C(=O)N1CCCC1c1ncccn1.
What is the InChIKey of (3S,4S)-1-(cyclopropylmethyl)-3-(2-pyrimidin-2-ylpyrrolidine-1-carbonyl)piperidine-4-carboxamide?
The InChIKey is BLESVRPICIKHTD-QMRHZFGWSA-N. The full InChI is InChI=1S/C19H27N5O2/c20-17(25)14-6-10-23(11-13-4-5-13)12-15(14)19(26)24-9-1-3-16(24)18-21-7-2-8-22-18/h2,7-8,13-16H,1,3-6,9-12H2,(H2,20,25)/t14-,15+,16?/m0/s1.
What are the key properties of (3S,4S)-1-(cyclopropylmethyl)-3-(2-pyrimidin-2-ylpyrrolidine-1-carbonyl)piperidine-4-carboxamide?
(3S,4S)-1-(cyclopropylmethyl)-3-(2-pyrimidin-2-ylpyrrolidine-1-carbonyl)piperidine-4-carboxamide has a molecular weight of 357.46 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(cyclopropylmethyl)-3-(2-pyrimidin-2-ylpyrrolidine-1-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 134209240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).