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

C20H21ClFN5O3 — CID 169106133

IUPACN-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-5-ethyl-1-methylimidazole-4-carboxamide
SMILESCCc1c(C(=O)N[C@@H]2COCc3c2cnn3-c2c(F)ccc(OC)c2Cl)ncn1C
InChIInChI=1S/C20H21ClFN5O3/c1-4-14-18(23-10-26(14)2)20(28)25-13-8-30-9-15-11(13)7-24-27(15)19-12(22)5-6-16(29-3)17(19)21/h5-7,10,13H,4,8-9H2,1-3H3,(H,25,28)/t13-/m1/s1
InChIKeyRRHMWPDVMFPQTE-CYBMUJFWSA-N
MW433.87 g/mol
LogP2.97
Rot. Bonds5

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

N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-5-ethyl-1-methylimidazole-4-carboxamide (PubChem CID 169106133) has the molecular formula C20H21ClFN5O3 and a molecular weight of 433.87 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-ethyl-1-methylimidazole-4-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-ethyl-1-methylimidazole-4-carboxamide
PubChem CID169106133
Molecular FormulaC20H21ClFN5O3
Molecular Weight433.87 g/mol
Exact Mass433.13
IUPAC NameN-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-5-ethyl-1-methylimidazole-4-carboxamide
SMILESCCc1c(C(=O)N[C@@H]2COCc3c2cnn3-c2c(F)ccc(OC)c2Cl)ncn1C
InChIInChI=1S/C20H21ClFN5O3/c1-4-14-18(23-10-26(14)2)20(28)25-13-8-30-9-15-11(13)7-24-27(15)19-12(22)5-6-16(29-3)17(19)21/h5-7,10,13H,4,8-9H2,1-3H3,(H,25,28)/t13-/m1/s1
InChIKeyRRHMWPDVMFPQTE-CYBMUJFWSA-N
XLogP2.97
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 52.97
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-ethyl-1-methylimidazole-4-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-ethyl-1-methylimidazole-4-carboxamide (CID 169106133) is N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-5-ethyl-1-methylimidazole-4-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-ethyl-1-methylimidazole-4-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-ethyl-1-methylimidazole-4-carboxamide is CCc1c(C(=O)N[C@@H]2COCc3c2cnn3-c2c(F)ccc(OC)c2Cl)ncn1C.
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-ethyl-1-methylimidazole-4-carboxamide?
The InChIKey is RRHMWPDVMFPQTE-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21ClFN5O3/c1-4-14-18(23-10-26(14)2)20(28)25-13-8-30-9-15-11(13)7-24-27(15)19-12(22)5-6-16(29-3)17(19)21/h5-7,10,13H,4,8-9H2,1-3H3,(H,25,28)/t13-/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-ethyl-1-methylimidazole-4-carboxamide?
N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-5-ethyl-1-methylimidazole-4-carboxamide has a molecular weight of 433.87 g/mol, XLogP of 2.97, 5 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-ethyl-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 169106133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).