[(1R)-1-[4-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl] carbamate

C14H15F2N5O2 — CID 174999541

IUPAC[(1R)-1-[4-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl] carbamate
SMILESC=CC[C@@H](OC(N)=O)c1cc(-c2c(N)cnn2C(F)F)ccn1
InChIInChI=1S/C14H15F2N5O2/c1-2-3-11(23-14(18)22)10-6-8(4-5-19-10)12-9(17)7-20-21(12)13(15)16/h2,4-7,11,13H,1,3,17H2,(H2,18,22)/t11-/m1/s1
InChIKeyHESIMXQVBCTUTM-LLVKDONJSA-N
MW323.30 g/mol
LogP2.63
Rot. Bonds6

About [(1R)-1-[4-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl] carbamate

[(1R)-1-[4-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl] carbamate (PubChem CID 174999541) has the molecular formula C14H15F2N5O2 and a molecular weight of 323.30 g/mol. Its IUPAC name is [(1R)-1-[4-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl] carbamate.

Molecular Properties

Compound Name[(1R)-1-[4-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl] carbamate
PubChem CID174999541
Molecular FormulaC14H15F2N5O2
Molecular Weight323.30 g/mol
Exact Mass323.12
IUPAC Name[(1R)-1-[4-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl] carbamate
SMILESC=CC[C@@H](OC(N)=O)c1cc(-c2c(N)cnn2C(F)F)ccn1
InChIInChI=1S/C14H15F2N5O2/c1-2-3-11(23-14(18)22)10-6-8(4-5-19-10)12-9(17)7-20-21(12)13(15)16/h2,4-7,11,13H,1,3,17H2,(H2,18,22)/t11-/m1/s1
InChIKeyHESIMXQVBCTUTM-LLVKDONJSA-N
XLogP2.63
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyridin-3-yl]pyrazole-4-carboxamide
CID 73442445
[1-Amino-1-[3-(3,5-difluorophenyl)pyrazolo[1,5-a]pyridin-2-yl]ethyl] 2,2,2-trifluoroacetate
CID 67334126
2-(2-Methyltriazol-4-yl)-5-(2,2,2-trifluoro-1-methoxyethyl)pyridine
CID 68210664
2-(2-Methylpyrazol-3-yl)-5-(2,2,2-trifluoro-1-methoxyethyl)pyridine
CID 68210674
2-(1-Methylpyrazol-4-yl)-5-(2,2,2-trifluoro-1-methoxyethyl)pyridine
CID 68210740
3-Fluoro-4-(3-(2-pyridyl)-1-pyrazolyl)phenyl carbamic acid benzyl ester
CID 86719372
[(1S)-1-amino-1-[1-methyl-6-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-5-yl]ethyl] 2,2,2-trifluoroacetate
CID 89920921
N-(4-morpholin-2-ylphenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxamide
CID 90047247
[5-(1,4-Dimethylpyrazol-5-yl)-4-fluoro-2-pyridinyl]-methoxymethanamine
CID 126517293
benzyl N-[3-(difluoromethyl)-1-(oxan-2-yl)pyrazol-4-yl]carbamate
CID 140898165
5-(1H-pyrazol-5-yl)-2-[1-(2,2,2-trifluoroethoxy)ethyl]pyridine
CID 141330175
1-[5-(2,2,2-Trifluoroethyl)pyrazolo[1,5-a]pyridin-2-yl]ethyl hydrogen carbonate
CID 141436813

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl] carbamate?
The IUPAC name of [(1R)-1-[4-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl] carbamate (CID 174999541) is [(1R)-1-[4-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl] carbamate.
What is the SMILES notation for [(1R)-1-[4-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl] carbamate?
The canonical SMILES for [(1R)-1-[4-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl] carbamate is C=CC[C@@H](OC(N)=O)c1cc(-c2c(N)cnn2C(F)F)ccn1.
What is the InChIKey of [(1R)-1-[4-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl] carbamate?
The InChIKey is HESIMXQVBCTUTM-LLVKDONJSA-N. The full InChI is InChI=1S/C14H15F2N5O2/c1-2-3-11(23-14(18)22)10-6-8(4-5-19-10)12-9(17)7-20-21(12)13(15)16/h2,4-7,11,13H,1,3,17H2,(H2,18,22)/t11-/m1/s1.
What are the key properties of [(1R)-1-[4-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl] carbamate?
[(1R)-1-[4-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl] carbamate has a molecular weight of 323.30 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[4-[4-amino-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl] carbamate is sourced from PubChem (CID 174999541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).