N-[(4S)-1-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide

C20H18ClFN4O2 — CID 169106016

IUPACN-[(4S)-1-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@@H]2COCc3c2cnn3-c2c(F)cccc2Cl)cc1C
InChIInChI=1S/C20H18ClFN4O2/c1-11-6-16(23-7-12(11)2)20(27)25-17-9-28-10-18-13(17)8-24-26(18)19-14(21)4-3-5-15(19)22/h3-8,17H,9-10H2,1-2H3,(H,25,27)/t17-/m1/s1
InChIKeyVPWKCHAFZYCIKA-QGZVFWFLSA-N
MW400.84 g/mol
LogP3.68
Rot. Bonds3

About N-[(4S)-1-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide

N-[(4S)-1-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide (PubChem CID 169106016) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is N-[(4S)-1-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4S)-1-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide
PubChem CID169106016
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC NameN-[(4S)-1-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@@H]2COCc3c2cnn3-c2c(F)cccc2Cl)cc1C
InChIInChI=1S/C20H18ClFN4O2/c1-11-6-16(23-7-12(11)2)20(27)25-17-9-28-10-18-13(17)8-24-26(18)19-14(21)4-3-5-15(19)22/h3-8,17H,9-10H2,1-2H3,(H,25,27)/t17-/m1/s1
InChIKeyVPWKCHAFZYCIKA-QGZVFWFLSA-N
XLogP3.68
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide?
The IUPAC name of N-[(4S)-1-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide (CID 169106016) is N-[(4S)-1-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide.
What is the SMILES notation for N-[(4S)-1-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide?
The canonical SMILES for N-[(4S)-1-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide is Cc1cnc(C(=O)N[C@@H]2COCc3c2cnn3-c2c(F)cccc2Cl)cc1C.
What is the InChIKey of N-[(4S)-1-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide?
The InChIKey is VPWKCHAFZYCIKA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c1-11-6-16(23-7-12(11)2)20(27)25-17-9-28-10-18-13(17)8-24-26(18)19-14(21)4-3-5-15(19)22/h3-8,17H,9-10H2,1-2H3,(H,25,27)/t17-/m1/s1.
What are the key properties of N-[(4S)-1-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide?
N-[(4S)-1-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide has a molecular weight of 400.84 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-(2-chloro-6-fluorophenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 169106016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).