5-[(7R)-1-(4-chloro-3-fluorophenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyridin-2-amine

C19H18ClFN4O — CID 156689097

IUPAC5-[(7R)-1-(4-chloro-3-fluorophenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyridin-2-amine
SMILESC[C@@H]1Cc2c(c(-c3ccc(N)nc3)nn2-c2ccc(Cl)c(F)c2)CCO1
InChIInChI=1S/C19H18ClFN4O/c1-11-8-17-14(6-7-26-11)19(12-2-5-18(22)23-10-12)24-25(17)13-3-4-15(20)16(21)9-13/h2-5,9-11H,6-8H2,1H3,(H2,22,23)/t11-/m1/s1
InChIKeyKTAVYIBKKIVSLC-LLVKDONJSA-N
MW372.83 g/mol
LogP3.81
Rot. Bonds2

About 5-[(7R)-1-(4-chloro-3-fluorophenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyridin-2-amine

5-[(7R)-1-(4-chloro-3-fluorophenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyridin-2-amine (PubChem CID 156689097) has the molecular formula C19H18ClFN4O and a molecular weight of 372.83 g/mol. Its IUPAC name is 5-[(7R)-1-(4-chloro-3-fluorophenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[(7R)-1-(4-chloro-3-fluorophenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyridin-2-amine
PubChem CID156689097
Molecular FormulaC19H18ClFN4O
Molecular Weight372.83 g/mol
Exact Mass372.12
IUPAC Name5-[(7R)-1-(4-chloro-3-fluorophenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyridin-2-amine
SMILESC[C@@H]1Cc2c(c(-c3ccc(N)nc3)nn2-c2ccc(Cl)c(F)c2)CCO1
InChIInChI=1S/C19H18ClFN4O/c1-11-8-17-14(6-7-26-11)19(12-2-5-18(22)23-10-12)24-25(17)13-3-4-15(20)16(21)9-13/h2-5,9-11H,6-8H2,1H3,(H2,22,23)/t11-/m1/s1
InChIKeyKTAVYIBKKIVSLC-LLVKDONJSA-N
XLogP3.81
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(7R)-1-(4-chloro-3-fluorophenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyridin-2-amine with MolForge

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Related Compounds

(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(6-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;hydrochloride
CID 142592340
(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(4-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 142592536
(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(3-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 142592604
(6R)-1-(4-chloro-3-fluorophenyl)-3-(2,6-dimethyl-4-pyridinyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
CID 142592578
(7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methylphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 142592496
5-[(7R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-3-methylpyridin-2-amine
CID 142592338
(7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methoxyphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 142592596
methyl 5-[(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-1-yl]-2-fluorobenzoate
CID 142592405
(6S)-1-(3-chloro-4-fluorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
CID 142592470
(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-1-[3-(trifluoromethoxy)phenyl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 142592495
4-[(6S)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]benzenesulfonamide
CID 142592346
3-(4-chloro-3-fluorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 122580906

Frequently Asked Questions

What is the IUPAC name of 5-[(7R)-1-(4-chloro-3-fluorophenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyridin-2-amine?
The IUPAC name of 5-[(7R)-1-(4-chloro-3-fluorophenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyridin-2-amine (CID 156689097) is 5-[(7R)-1-(4-chloro-3-fluorophenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyridin-2-amine.
What is the SMILES notation for 5-[(7R)-1-(4-chloro-3-fluorophenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyridin-2-amine?
The canonical SMILES for 5-[(7R)-1-(4-chloro-3-fluorophenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyridin-2-amine is C[C@@H]1Cc2c(c(-c3ccc(N)nc3)nn2-c2ccc(Cl)c(F)c2)CCO1.
What is the InChIKey of 5-[(7R)-1-(4-chloro-3-fluorophenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyridin-2-amine?
The InChIKey is KTAVYIBKKIVSLC-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18ClFN4O/c1-11-8-17-14(6-7-26-11)19(12-2-5-18(22)23-10-12)24-25(17)13-3-4-15(20)16(21)9-13/h2-5,9-11H,6-8H2,1H3,(H2,22,23)/t11-/m1/s1.
What are the key properties of 5-[(7R)-1-(4-chloro-3-fluorophenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyridin-2-amine?
5-[(7R)-1-(4-chloro-3-fluorophenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyridin-2-amine has a molecular weight of 372.83 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7R)-1-(4-chloro-3-fluorophenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 156689097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).