cis-(1S,2S)-N-[6-[5-chloro-7-[(3-chloro-2,2-dimethylpropyl)amino]-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorocyclopropane-1-carboxamide

C22H21Cl2F2N7O — CID 163220571

IUPACcis-(1S,2S)-N-[6-[5-chloro-7-[(3-chloro-2,2-dimethylpropyl)amino]-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCC(C)(CCl)CNc1c(F)c(Cl)c(-c2cn3cc(NC(=O)[C@@H]4C[C@@H]4F)nc3cn2)c2cn[nH]c12
InChIInChI=1S/C22H21Cl2F2N7O/c1-22(2,8-23)9-28-20-18(26)17(24)16(11-4-29-32-19(11)20)13-6-33-7-14(30-15(33)5-27-13)31-21(34)10-3-12(10)25/h4-7,10,12,28H,3,8-9H2,1-2H3,(H,29,32)(H,31,34)/t10-,12+/m1/s1
InChIKeyAFJPMGXIPTXHBR-PWSUYJOCSA-N
MW508.36 g/mol
LogP5.04
Rot. Bonds7

About cis-(1S,2S)-N-[6-[5-chloro-7-[(3-chloro-2,2-dimethylpropyl)amino]-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[6-[5-chloro-7-[(3-chloro-2,2-dimethylpropyl)amino]-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 163220571) has the molecular formula C22H21Cl2F2N7O and a molecular weight of 508.36 g/mol. Its IUPAC name is cis-(1S,2S)-N-[6-[5-chloro-7-[(3-chloro-2,2-dimethylpropyl)amino]-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[6-[5-chloro-7-[(3-chloro-2,2-dimethylpropyl)amino]-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID163220571
Molecular FormulaC22H21Cl2F2N7O
Molecular Weight508.36 g/mol
Exact Mass507.12
IUPAC Namecis-(1S,2S)-N-[6-[5-chloro-7-[(3-chloro-2,2-dimethylpropyl)amino]-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCC(C)(CCl)CNc1c(F)c(Cl)c(-c2cn3cc(NC(=O)[C@@H]4C[C@@H]4F)nc3cn2)c2cn[nH]c12
InChIInChI=1S/C22H21Cl2F2N7O/c1-22(2,8-23)9-28-20-18(26)17(24)16(11-4-29-32-19(11)20)13-6-33-7-14(30-15(33)5-27-13)31-21(34)10-3-12(10)25/h4-7,10,12,28H,3,8-9H2,1-2H3,(H,29,32)(H,31,34)/t10-,12+/m1/s1
InChIKeyAFJPMGXIPTXHBR-PWSUYJOCSA-N
XLogP5.04
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.36
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[6-[5-chloro-7-[(3-chloro-2,2-dimethylpropyl)amino]-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[6-[5-chloro-7-[(3-chloro-2,2-dimethylpropyl)amino]-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 163220571) is cis-(1S,2S)-N-[6-[5-chloro-7-[(3-chloro-2,2-dimethylpropyl)amino]-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[6-[5-chloro-7-[(3-chloro-2,2-dimethylpropyl)amino]-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[6-[5-chloro-7-[(3-chloro-2,2-dimethylpropyl)amino]-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorocyclopropane-1-carboxamide is CC(C)(CCl)CNc1c(F)c(Cl)c(-c2cn3cc(NC(=O)[C@@H]4C[C@@H]4F)nc3cn2)c2cn[nH]c12.
What is the InChIKey of cis-(1S,2S)-N-[6-[5-chloro-7-[(3-chloro-2,2-dimethylpropyl)amino]-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is AFJPMGXIPTXHBR-PWSUYJOCSA-N. The full InChI is InChI=1S/C22H21Cl2F2N7O/c1-22(2,8-23)9-28-20-18(26)17(24)16(11-4-29-32-19(11)20)13-6-33-7-14(30-15(33)5-27-13)31-21(34)10-3-12(10)25/h4-7,10,12,28H,3,8-9H2,1-2H3,(H,29,32)(H,31,34)/t10-,12+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[6-[5-chloro-7-[(3-chloro-2,2-dimethylpropyl)amino]-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[6-[5-chloro-7-[(3-chloro-2,2-dimethylpropyl)amino]-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 508.36 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[6-[5-chloro-7-[(3-chloro-2,2-dimethylpropyl)amino]-6-fluoro-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 163220571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).