(2R)-N-[3-[[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide

C24H28N6O3 — CID 95153327

IUPAC(2R)-N-[3-[[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide
SMILESC[C@H](C(=O)Nc1cccc(NC(=O)N(Cc2cccnc2)C[C@@H]2CCCO2)c1)n1cccn1
InChIInChI=1S/C24H28N6O3/c1-18(30-12-5-11-26-30)23(31)27-20-7-2-8-21(14-20)28-24(32)29(17-22-9-4-13-33-22)16-19-6-3-10-25-15-19/h2-3,5-8,10-12,14-15,18,22H,4,9,13,16-17H2,1H3,(H,27,31)(H,28,32)/t18-,22+/m1/s1
InChIKeyZHZFTHXALJFIGR-GCJKJVERSA-N
MW448.53 g/mol
LogP3.69
Rot. Bonds8

About (2R)-N-[3-[[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide

(2R)-N-[3-[[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide (PubChem CID 95153327) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is (2R)-N-[3-[[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide.

Molecular Properties

Compound Name(2R)-N-[3-[[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide
PubChem CID95153327
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name(2R)-N-[3-[[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide
SMILESC[C@H](C(=O)Nc1cccc(NC(=O)N(Cc2cccnc2)C[C@@H]2CCCO2)c1)n1cccn1
InChIInChI=1S/C24H28N6O3/c1-18(30-12-5-11-26-30)23(31)27-20-7-2-8-21(14-20)28-24(32)29(17-22-9-4-13-33-22)16-19-6-3-10-25-15-19/h2-3,5-8,10-12,14-15,18,22H,4,9,13,16-17H2,1H3,(H,27,31)(H,28,32)/t18-,22+/m1/s1
InChIKeyZHZFTHXALJFIGR-GCJKJVERSA-N
XLogP3.69
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[3-[[[(2R)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide
CID 95153329
N-cyclopropyl-3-[[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]amino]benzamide
CID 55834532
3-acetamido-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 55900018
3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 55833254
N-(oxolan-2-ylmethyl)-3-(propanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 55899400
3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4522378
3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea
CID 52504290
1-[[(2R)-oxolan-2-yl]methyl]-3-(6-piperidin-1-yl-3-pyridinyl)-1-(pyridin-3-ylmethyl)urea
CID 52518364
3,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 51121582
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 51119090
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea
CID 52518354
3-[(2-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 47065691

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide?
The IUPAC name of (2R)-N-[3-[[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide (CID 95153327) is (2R)-N-[3-[[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide.
What is the SMILES notation for (2R)-N-[3-[[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide?
The canonical SMILES for (2R)-N-[3-[[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide is C[C@H](C(=O)Nc1cccc(NC(=O)N(Cc2cccnc2)C[C@@H]2CCCO2)c1)n1cccn1.
What is the InChIKey of (2R)-N-[3-[[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide?
The InChIKey is ZHZFTHXALJFIGR-GCJKJVERSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-18(30-12-5-11-26-30)23(31)27-20-7-2-8-21(14-20)28-24(32)29(17-22-9-4-13-33-22)16-19-6-3-10-25-15-19/h2-3,5-8,10-12,14-15,18,22H,4,9,13,16-17H2,1H3,(H,27,31)(H,28,32)/t18-,22+/m1/s1.
What are the key properties of (2R)-N-[3-[[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide?
(2R)-N-[3-[[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide has a molecular weight of 448.53 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide is sourced from PubChem (CID 95153327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).