N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-4-carboxamide

C21H34N6O2 — CID 171387059

IUPACN-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-4-carboxamide
SMILESCN1CCC(NC(=O)C[C@H]2CC[C@@H](CNC(=O)c3cn[nH]c3)N2CC2CC2)CC1
InChIInChI=1S/C21H34N6O2/c1-26-8-6-17(7-9-26)25-20(28)10-18-4-5-19(27(18)14-15-2-3-15)13-22-21(29)16-11-23-24-12-16/h11-12,15,17-19H,2-10,13-14H2,1H3,(H,22,29)(H,23,24)(H,25,28)/t18-,19+/m1/s1
InChIKeyOBTADXWAJVXSBS-MOPGFXCFSA-N
MW402.54 g/mol
LogP0.98
Rot. Bonds8

About N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-4-carboxamide

N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-4-carboxamide (PubChem CID 171387059) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-4-carboxamide
PubChem CID171387059
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC NameN-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-4-carboxamide
SMILESCN1CCC(NC(=O)C[C@H]2CC[C@@H](CNC(=O)c3cn[nH]c3)N2CC2CC2)CC1
InChIInChI=1S/C21H34N6O2/c1-26-8-6-17(7-9-26)25-20(28)10-18-4-5-19(27(18)14-15-2-3-15)13-22-21(29)16-11-23-24-12-16/h11-12,15,17-19H,2-10,13-14H2,1H3,(H,22,29)(H,23,24)(H,25,28)/t18-,19+/m1/s1
InChIKeyOBTADXWAJVXSBS-MOPGFXCFSA-N
XLogP0.98
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-4-carboxamide (CID 171387059) is N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-4-carboxamide is CN1CCC(NC(=O)C[C@H]2CC[C@@H](CNC(=O)c3cn[nH]c3)N2CC2CC2)CC1.
What is the InChIKey of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is OBTADXWAJVXSBS-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-26-8-6-17(7-9-26)25-20(28)10-18-4-5-19(27(18)14-15-2-3-15)13-22-21(29)16-11-23-24-12-16/h11-12,15,17-19H,2-10,13-14H2,1H3,(H,22,29)(H,23,24)(H,25,28)/t18-,19+/m1/s1.
What are the key properties of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-4-carboxamide?
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]pyrrolidin-2-yl]methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 171387059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).