[6-[[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate

C16H14ClFN6O3 — CID 118381378

IUPAC[6-[[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate
SMILESC[C@@H](NC(=O)Nc1cc2[nH]nc(OC(N)=O)c2cn1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H14ClFN6O3/c1-7(8-2-3-11(18)10(17)4-8)21-16(26)22-13-5-12-9(6-20-13)14(24-23-12)27-15(19)25/h2-7H,1H3,(H2,19,25)(H,23,24)(H2,20,21,22,26)/t7-/m1/s1
InChIKeyDDYWVUSEKCLXHK-SSDOTTSWSA-N
MW392.78 g/mol
LogP3.09
Rot. Bonds4

About [6-[[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate

[6-[[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate (PubChem CID 118381378) has the molecular formula C16H14ClFN6O3 and a molecular weight of 392.78 g/mol. Its IUPAC name is [6-[[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate.

Molecular Properties

Compound Name[6-[[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate
PubChem CID118381378
Molecular FormulaC16H14ClFN6O3
Molecular Weight392.78 g/mol
Exact Mass392.08
IUPAC Name[6-[[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate
SMILESC[C@@H](NC(=O)Nc1cc2[nH]nc(OC(N)=O)c2cn1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H14ClFN6O3/c1-7(8-2-3-11(18)10(17)4-8)21-16(26)22-13-5-12-9(6-20-13)14(24-23-12)27-15(19)25/h2-7H,1H3,(H2,19,25)(H,23,24)(H2,20,21,22,26)/t7-/m1/s1
InChIKeyDDYWVUSEKCLXHK-SSDOTTSWSA-N
XLogP3.09
TPSA135.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.78
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R)-1-(4-chlorophenyl)ethyl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
CID 118365369
[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate
CID 118381017
1-[(1R)-1-(3-fluorophenyl)ethyl]-3-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)urea
CID 118365227
1-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-[3-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118380912
[6-[[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamic acid
CID 118380861
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555390
1-[1-(4-fluorophenyl)ethyl]-3-[3-(3-methoxyazetidin-1-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 123527581
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-(1-methyl-6-oxo-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71554797
N,N-dimethyl-2-[[6-[[(1R)-1-phenylethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]oxy]acetamide
CID 118365087
1-[3-[2-(dimethylamino)ethoxy]-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1-phenylethyl)urea
CID 123854456
1-[1-(4-fluorophenyl)ethyl]-3-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 123204732
tert-butyl 6-chloro-3-ethoxypyrazolo[4,3-c]pyridine-1-carboxylate;1-(3-ethoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[1-(4-fluorophenyl)ethyl]urea
CID 118272036

Frequently Asked Questions

What is the IUPAC name of [6-[[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate?
The IUPAC name of [6-[[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate (CID 118381378) is [6-[[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate.
What is the SMILES notation for [6-[[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate?
The canonical SMILES for [6-[[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate is C[C@@H](NC(=O)Nc1cc2[nH]nc(OC(N)=O)c2cn1)c1ccc(F)c(Cl)c1.
What is the InChIKey of [6-[[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate?
The InChIKey is DDYWVUSEKCLXHK-SSDOTTSWSA-N. The full InChI is InChI=1S/C16H14ClFN6O3/c1-7(8-2-3-11(18)10(17)4-8)21-16(26)22-13-5-12-9(6-20-13)14(24-23-12)27-15(19)25/h2-7H,1H3,(H2,19,25)(H,23,24)(H2,20,21,22,26)/t7-/m1/s1.
What are the key properties of [6-[[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate?
[6-[[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate has a molecular weight of 392.78 g/mol, XLogP of 3.09, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate is sourced from PubChem (CID 118381378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).