cis-(1S,2S)-N-[5-[5-chloro-7-[1-[(2,2-difluoroacetyl)amino]ethyl]-6-fluoro-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide

C22H17ClF4N6O2 — CID 164520367

IUPACcis-(1S,2S)-N-[5-[5-chloro-7-[1-[(2,2-difluoroacetyl)amino]ethyl]-6-fluoro-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCC(NC(=O)C(F)F)c1c(F)c(Cl)c(-c2ccn3nc(NC(=O)[C@@H]4C[C@@H]4F)cc3c2)c2cn[nH]c12
InChIInChI=1S/C22H17ClF4N6O2/c1-8(29-22(35)20(26)27)15-18(25)17(23)16(12-7-28-31-19(12)15)9-2-3-33-10(4-9)5-14(32-33)30-21(34)11-6-13(11)24/h2-5,7-8,11,13,20H,6H2,1H3,(H,28,31)(H,29,35)(H,30,32,34)/t8?,11-,13+/m1/s1
InChIKeySCOZAKFHWMKHGF-KQBUEYNVSA-N
MW508.86 g/mol
LogP4.41
Rot. Bonds6

About cis-(1S,2S)-N-[5-[5-chloro-7-[1-[(2,2-difluoroacetyl)amino]ethyl]-6-fluoro-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[5-[5-chloro-7-[1-[(2,2-difluoroacetyl)amino]ethyl]-6-fluoro-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 164520367) has the molecular formula C22H17ClF4N6O2 and a molecular weight of 508.86 g/mol. Its IUPAC name is cis-(1S,2S)-N-[5-[5-chloro-7-[1-[(2,2-difluoroacetyl)amino]ethyl]-6-fluoro-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[5-[5-chloro-7-[1-[(2,2-difluoroacetyl)amino]ethyl]-6-fluoro-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID164520367
Molecular FormulaC22H17ClF4N6O2
Molecular Weight508.86 g/mol
Exact Mass508.10
IUPAC Namecis-(1S,2S)-N-[5-[5-chloro-7-[1-[(2,2-difluoroacetyl)amino]ethyl]-6-fluoro-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCC(NC(=O)C(F)F)c1c(F)c(Cl)c(-c2ccn3nc(NC(=O)[C@@H]4C[C@@H]4F)cc3c2)c2cn[nH]c12
InChIInChI=1S/C22H17ClF4N6O2/c1-8(29-22(35)20(26)27)15-18(25)17(23)16(12-7-28-31-19(12)15)9-2-3-33-10(4-9)5-14(32-33)30-21(34)11-6-13(11)24/h2-5,7-8,11,13,20H,6H2,1H3,(H,28,31)(H,29,35)(H,30,32,34)/t8?,11-,13+/m1/s1
InChIKeySCOZAKFHWMKHGF-KQBUEYNVSA-N
XLogP4.41
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.86
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[5-[5-chloro-7-[1-[(2,2-difluoroacetyl)amino]ethyl]-6-fluoro-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[5-[5-chloro-7-[1-[(2,2-difluoroacetyl)amino]ethyl]-6-fluoro-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 164520367) is cis-(1S,2S)-N-[5-[5-chloro-7-[1-[(2,2-difluoroacetyl)amino]ethyl]-6-fluoro-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[5-[5-chloro-7-[1-[(2,2-difluoroacetyl)amino]ethyl]-6-fluoro-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[5-[5-chloro-7-[1-[(2,2-difluoroacetyl)amino]ethyl]-6-fluoro-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide is CC(NC(=O)C(F)F)c1c(F)c(Cl)c(-c2ccn3nc(NC(=O)[C@@H]4C[C@@H]4F)cc3c2)c2cn[nH]c12.
What is the InChIKey of cis-(1S,2S)-N-[5-[5-chloro-7-[1-[(2,2-difluoroacetyl)amino]ethyl]-6-fluoro-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is SCOZAKFHWMKHGF-KQBUEYNVSA-N. The full InChI is InChI=1S/C22H17ClF4N6O2/c1-8(29-22(35)20(26)27)15-18(25)17(23)16(12-7-28-31-19(12)15)9-2-3-33-10(4-9)5-14(32-33)30-21(34)11-6-13(11)24/h2-5,7-8,11,13,20H,6H2,1H3,(H,28,31)(H,29,35)(H,30,32,34)/t8?,11-,13+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[5-[5-chloro-7-[1-[(2,2-difluoroacetyl)amino]ethyl]-6-fluoro-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[5-[5-chloro-7-[1-[(2,2-difluoroacetyl)amino]ethyl]-6-fluoro-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 508.86 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[5-[5-chloro-7-[1-[(2,2-difluoroacetyl)amino]ethyl]-6-fluoro-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 164520367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).