[(5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid

C20H23N5O3 — CID 175542624

IUPAC[(5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(O)[C@@H]1CC(NC(=O)O)CN1c1cc(-c2cnccc2C#N)ccc1N
InChIInChI=1S/C20H23N5O3/c1-20(2,28)18-8-14(24-19(26)27)11-25(18)17-7-12(3-4-16(17)22)15-10-23-6-5-13(15)9-21/h3-7,10,14,18,24,28H,8,11,22H2,1-2H3,(H,26,27)/t14?,18-/m0/s1
InChIKeyFBGJAGZPMNTHJC-IBYPIGCZSA-N
MW381.44 g/mol
LogP2.19
Rot. Bonds4

About [(5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid

[(5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid (PubChem CID 175542624) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is [(5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid
PubChem CID175542624
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name[(5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(O)[C@@H]1CC(NC(=O)O)CN1c1cc(-c2cnccc2C#N)ccc1N
InChIInChI=1S/C20H23N5O3/c1-20(2,28)18-8-14(24-19(26)27)11-25(18)17-7-12(3-4-16(17)22)15-10-23-6-5-13(15)9-21/h3-7,10,14,18,24,28H,8,11,22H2,1-2H3,(H,26,27)/t14?,18-/m0/s1
InChIKeyFBGJAGZPMNTHJC-IBYPIGCZSA-N
XLogP2.19
TPSA135.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(3S,5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl] N-tert-butylcarbamate
CID 175088150
tert-butyl (2S)-4-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 175542629
[(3S,5S)-1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid
CID 155172856
N-[2-[(2S,4S)-4-amino-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139445870
3-[4-amino-3-[(1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyridine-4-carbonitrile
CID 159275205
3-[4-amino-3-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methylpiperidin-1-yl]phenyl]pyridine-4-carbonitrile
CID 139446022
[1-(3-amino-4-pyridinyl)-5-fluoropiperidin-3-yl]carbamic acid
CID 69043410
[1-(4-amino-3-pyridinyl)piperidin-3-yl]carbamic acid
CID 70982126
[(3S,5R)-1-(3-amino-4-pyridinyl)-5-methoxypiperidin-3-yl]carbamic acid
CID 67347099
N-[4-(4-cyano-3-pyridinyl)-2-pyrrolidin-1-ylphenyl]formamide
CID 168988813
1-[(2S,4S)-1-[2-amino-5-(4-isocyano-3-pyridinyl)phenyl]-4-methylpyrrolidin-2-yl]cyclopropan-1-ol
CID 161079823
N-[2-[4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3,6-difluoro-2-methoxyphenyl)pyrimidine-4-carboxamide
CID 139445923

Frequently Asked Questions

What is the IUPAC name of [(5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid (CID 175542624) is [(5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid is CC(C)(O)[C@@H]1CC(NC(=O)O)CN1c1cc(-c2cnccc2C#N)ccc1N.
What is the InChIKey of [(5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is FBGJAGZPMNTHJC-IBYPIGCZSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-20(2,28)18-8-14(24-19(26)27)11-25(18)17-7-12(3-4-16(17)22)15-10-23-6-5-13(15)9-21/h3-7,10,14,18,24,28H,8,11,22H2,1-2H3,(H,26,27)/t14?,18-/m0/s1.
What are the key properties of [(5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid?
[(5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 381.44 g/mol, XLogP of 2.19, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-1-[2-amino-5-(4-cyano-3-pyridinyl)phenyl]-5-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 175542624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).