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

C21H17ClF2N6O2 — CID 166990665

IUPACcis-(1S,2S)-N-[5-[5-chloro-6-fluoro-7-(1-formamidoethyl)-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCC(NC=O)c1c(F)c(Cl)c(-c2ccn3nc(NC(=O)[C@@H]4C[C@@H]4F)cc3c2)c2cn[nH]c12
InChIInChI=1S/C21H17ClF2N6O2/c1-9(25-8-31)16-19(24)18(22)17(13-7-26-28-20(13)16)10-2-3-30-11(4-10)5-15(29-30)27-21(32)12-6-14(12)23/h2-5,7-9,12,14H,6H2,1H3,(H,25,31)(H,26,28)(H,27,29,32)/t9?,12-,14+/m1/s1
InChIKeyKJGBGGJBAWMXKJ-YJTDSAHGSA-N
MW458.86 g/mol
LogP3.77
Rot. Bonds6

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

cis-(1S,2S)-N-[5-[5-chloro-6-fluoro-7-(1-formamidoethyl)-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 166990665) has the molecular formula C21H17ClF2N6O2 and a molecular weight of 458.86 g/mol. Its IUPAC name is cis-(1S,2S)-N-[5-[5-chloro-6-fluoro-7-(1-formamidoethyl)-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-6-fluoro-7-(1-formamidoethyl)-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID166990665
Molecular FormulaC21H17ClF2N6O2
Molecular Weight458.86 g/mol
Exact Mass458.11
IUPAC Namecis-(1S,2S)-N-[5-[5-chloro-6-fluoro-7-(1-formamidoethyl)-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCC(NC=O)c1c(F)c(Cl)c(-c2ccn3nc(NC(=O)[C@@H]4C[C@@H]4F)cc3c2)c2cn[nH]c12
InChIInChI=1S/C21H17ClF2N6O2/c1-9(25-8-31)16-19(24)18(22)17(13-7-26-28-20(13)16)10-2-3-30-11(4-10)5-15(29-30)27-21(32)12-6-14(12)23/h2-5,7-9,12,14H,6H2,1H3,(H,25,31)(H,26,28)(H,27,29,32)/t9?,12-,14+/m1/s1
InChIKeyKJGBGGJBAWMXKJ-YJTDSAHGSA-N
XLogP3.77
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[5-[5-chloro-6-fluoro-7-(1-formamidoethyl)-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-6-fluoro-7-(1-formamidoethyl)-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 166990665) is cis-(1S,2S)-N-[5-[5-chloro-6-fluoro-7-(1-formamidoethyl)-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-6-fluoro-7-(1-formamidoethyl)-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-6-fluoro-7-(1-formamidoethyl)-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide is CC(NC=O)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-6-fluoro-7-(1-formamidoethyl)-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is KJGBGGJBAWMXKJ-YJTDSAHGSA-N. The full InChI is InChI=1S/C21H17ClF2N6O2/c1-9(25-8-31)16-19(24)18(22)17(13-7-26-28-20(13)16)10-2-3-30-11(4-10)5-15(29-30)27-21(32)12-6-14(12)23/h2-5,7-9,12,14H,6H2,1H3,(H,25,31)(H,26,28)(H,27,29,32)/t9?,12-,14+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[5-[5-chloro-6-fluoro-7-(1-formamidoethyl)-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[5-[5-chloro-6-fluoro-7-(1-formamidoethyl)-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 458.86 g/mol, XLogP of 3.77, 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-6-fluoro-7-(1-formamidoethyl)-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 166990665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).