N-[(3R,5S)-1-[(2-amino-3-pyridinyl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

C18H24N6O3 — CID 72846748

IUPACN-[(3R,5S)-1-[(2-amino-3-pyridinyl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](NC(=O)c2ccon2)CN1Cc1cccnc1N
InChIInChI=1S/C18H24N6O3/c1-11(2)21-18(26)15-8-13(22-17(25)14-5-7-27-23-14)10-24(15)9-12-4-3-6-20-16(12)19/h3-7,11,13,15H,8-10H2,1-2H3,(H2,19,20)(H,21,26)(H,22,25)/t13-,15+/m1/s1
InChIKeyJMKPKDKNIIZPOV-HIFRSBDPSA-N
MW372.43 g/mol
LogP0.55
Rot. Bonds6

About N-[(3R,5S)-1-[(2-amino-3-pyridinyl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

N-[(3R,5S)-1-[(2-amino-3-pyridinyl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 72846748) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is N-[(3R,5S)-1-[(2-amino-3-pyridinyl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-[(2-amino-3-pyridinyl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
PubChem CID72846748
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC NameN-[(3R,5S)-1-[(2-amino-3-pyridinyl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](NC(=O)c2ccon2)CN1Cc1cccnc1N
InChIInChI=1S/C18H24N6O3/c1-11(2)21-18(26)15-8-13(22-17(25)14-5-7-27-23-14)10-24(15)9-12-4-3-6-20-16(12)19/h3-7,11,13,15H,8-10H2,1-2H3,(H2,19,20)(H,21,26)(H,22,25)/t13-,15+/m1/s1
InChIKeyJMKPKDKNIIZPOV-HIFRSBDPSA-N
XLogP0.55
TPSA126.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-[(2-amino-3-pyridinyl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3R,5S)-1-[(2-amino-3-pyridinyl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide (CID 72846748) is N-[(3R,5S)-1-[(2-amino-3-pyridinyl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3R,5S)-1-[(2-amino-3-pyridinyl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3R,5S)-1-[(2-amino-3-pyridinyl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide is CC(C)NC(=O)[C@@H]1C[C@@H](NC(=O)c2ccon2)CN1Cc1cccnc1N.
What is the InChIKey of N-[(3R,5S)-1-[(2-amino-3-pyridinyl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is JMKPKDKNIIZPOV-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H24N6O3/c1-11(2)21-18(26)15-8-13(22-17(25)14-5-7-27-23-14)10-24(15)9-12-4-3-6-20-16(12)19/h3-7,11,13,15H,8-10H2,1-2H3,(H2,19,20)(H,21,26)(H,22,25)/t13-,15+/m1/s1.
What are the key properties of N-[(3R,5S)-1-[(2-amino-3-pyridinyl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide?
N-[(3R,5S)-1-[(2-amino-3-pyridinyl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-[(2-amino-3-pyridinyl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 72846748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).