N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide

C21H21ClFN5O3 — CID 169106127

IUPACN-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide
SMILESCOc1ccc(F)c(-n2ncc3c2COC[C@H]3NC(=O)c2ncc3n2CCCC3)c1Cl
InChIInChI=1S/C21H21ClFN5O3/c1-30-17-6-5-14(23)19(18(17)22)28-16-11-31-10-15(13(16)9-25-28)26-21(29)20-24-8-12-4-2-3-7-27(12)20/h5-6,8-9,15H,2-4,7,10-11H2,1H3,(H,26,29)/t15-/m1/s1
InChIKeyOZSQMRWXRWIKIL-OAHLLOKOSA-N
MW445.88 g/mol
LogP3.21
Rot. Bonds4

About N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide

N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide (PubChem CID 169106127) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide
PubChem CID169106127
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC NameN-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide
SMILESCOc1ccc(F)c(-n2ncc3c2COC[C@H]3NC(=O)c2ncc3n2CCCC3)c1Cl
InChIInChI=1S/C21H21ClFN5O3/c1-30-17-6-5-14(23)19(18(17)22)28-16-11-31-10-15(13(16)9-25-28)26-21(29)20-24-8-12-4-2-3-7-27(12)20/h5-6,8-9,15H,2-4,7,10-11H2,1H3,(H,26,29)/t15-/m1/s1
InChIKeyOZSQMRWXRWIKIL-OAHLLOKOSA-N
XLogP3.21
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide?
The IUPAC name of N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide (CID 169106127) is N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide?
The canonical SMILES for N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide is COc1ccc(F)c(-n2ncc3c2COC[C@H]3NC(=O)c2ncc3n2CCCC3)c1Cl.
What is the InChIKey of N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide?
The InChIKey is OZSQMRWXRWIKIL-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c1-30-17-6-5-14(23)19(18(17)22)28-16-11-31-10-15(13(16)9-25-28)26-21(29)20-24-8-12-4-2-3-7-27(12)20/h5-6,8-9,15H,2-4,7,10-11H2,1H3,(H,26,29)/t15-/m1/s1.
What are the key properties of N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide?
N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide has a molecular weight of 445.88 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 169106127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).