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

C22H16ClF5N6O2 — CID 163220933

IUPACcis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1H-indazol-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCC(NC(=O)C(F)(F)F)c1c(F)c(Cl)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)cn3c2)c2cn[nH]c12
InChIInChI=1S/C22H16ClF5N6O2/c1-8(30-21(36)22(26,27)28)15-18(25)17(23)16(11-5-29-33-19(11)15)9-2-3-14-31-13(7-34(14)6-9)32-20(35)10-4-12(10)24/h2-3,5-8,10,12H,4H2,1H3,(H,29,33)(H,30,36)(H,32,35)/t8?,10-,12+/m1/s1
InChIKeyKYBKPLSRLJFDOC-FVIPRIBZSA-N
MW526.85 g/mol
LogP4.71
Rot. Bonds5

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

cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1H-indazol-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 163220933) has the molecular formula C22H16ClF5N6O2 and a molecular weight of 526.85 g/mol. Its IUPAC name is cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1H-indazol-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1H-indazol-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID163220933
Molecular FormulaC22H16ClF5N6O2
Molecular Weight526.85 g/mol
Exact Mass526.09
IUPAC Namecis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1H-indazol-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCC(NC(=O)C(F)(F)F)c1c(F)c(Cl)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)cn3c2)c2cn[nH]c12
InChIInChI=1S/C22H16ClF5N6O2/c1-8(30-21(36)22(26,27)28)15-18(25)17(23)16(11-5-29-33-19(11)15)9-2-3-14-31-13(7-34(14)6-9)32-20(35)10-4-12(10)24/h2-3,5-8,10,12H,4H2,1H3,(H,29,33)(H,30,36)(H,32,35)/t8?,10-,12+/m1/s1
InChIKeyKYBKPLSRLJFDOC-FVIPRIBZSA-N
XLogP4.71
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.85
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1H-indazol-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1H-indazol-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1H-indazol-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 163220933) is cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1H-indazol-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1H-indazol-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1H-indazol-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide is CC(NC(=O)C(F)(F)F)c1c(F)c(Cl)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)cn3c2)c2cn[nH]c12.
What is the InChIKey of cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1H-indazol-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is KYBKPLSRLJFDOC-FVIPRIBZSA-N. The full InChI is InChI=1S/C22H16ClF5N6O2/c1-8(30-21(36)22(26,27)28)15-18(25)17(23)16(11-5-29-33-19(11)15)9-2-3-14-31-13(7-34(14)6-9)32-20(35)10-4-12(10)24/h2-3,5-8,10,12H,4H2,1H3,(H,29,33)(H,30,36)(H,32,35)/t8?,10-,12+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1H-indazol-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1H-indazol-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 526.85 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]-1H-indazol-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 163220933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).