N-[6-[5-chloro-6-fluoro-7-(oxolan-3-ylamino)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]formamide;cyclopropane

C21H21ClFN7O2 — CID 163220649

IUPACN-[6-[5-chloro-6-fluoro-7-(oxolan-3-ylamino)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]formamide;cyclopropane
SMILESC1CC1.O=CNc1cn2cc(-c3c(Cl)c(F)c(NC4CCOC4)c4[nH]ncc34)ncc2n1
InChIInChI=1S/C18H15ClFN7O2.C3H6/c19-15-14(11-5-27-6-12(22-8-28)25-13(27)4-21-11)10-3-23-26-17(10)18(16(15)20)24-9-1-2-29-7-9;1-2-3-1/h3-6,8-9,24H,1-2,7H2,(H,22,28)(H,23,26);1-3H2
InChIKeyDLENTQQUCGRZPK-UHFFFAOYSA-N
MW457.90 g/mol
LogP4.00
Rot. Bonds5

About N-[6-[5-chloro-6-fluoro-7-(oxolan-3-ylamino)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]formamide;cyclopropane

N-[6-[5-chloro-6-fluoro-7-(oxolan-3-ylamino)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]formamide;cyclopropane (PubChem CID 163220649) has the molecular formula C21H21ClFN7O2 and a molecular weight of 457.90 g/mol. Its IUPAC name is N-[6-[5-chloro-6-fluoro-7-(oxolan-3-ylamino)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]formamide;cyclopropane.

Molecular Properties

Compound NameN-[6-[5-chloro-6-fluoro-7-(oxolan-3-ylamino)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]formamide;cyclopropane
PubChem CID163220649
Molecular FormulaC21H21ClFN7O2
Molecular Weight457.90 g/mol
Exact Mass457.14
IUPAC NameN-[6-[5-chloro-6-fluoro-7-(oxolan-3-ylamino)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]formamide;cyclopropane
SMILESC1CC1.O=CNc1cn2cc(-c3c(Cl)c(F)c(NC4CCOC4)c4[nH]ncc34)ncc2n1
InChIInChI=1S/C18H15ClFN7O2.C3H6/c19-15-14(11-5-27-6-12(22-8-28)25-13(27)4-21-11)10-3-23-26-17(10)18(16(15)20)24-9-1-2-29-7-9;1-2-3-1/h3-6,8-9,24H,1-2,7H2,(H,22,28)(H,23,26);1-3H2
InChIKeyDLENTQQUCGRZPK-UHFFFAOYSA-N
XLogP4.00
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.90
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-chloro-6-fluoro-7-(oxolan-3-ylamino)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]formamide;cyclopropane?
The IUPAC name of N-[6-[5-chloro-6-fluoro-7-(oxolan-3-ylamino)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]formamide;cyclopropane (CID 163220649) is N-[6-[5-chloro-6-fluoro-7-(oxolan-3-ylamino)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]formamide;cyclopropane.
What is the SMILES notation for N-[6-[5-chloro-6-fluoro-7-(oxolan-3-ylamino)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]formamide;cyclopropane?
The canonical SMILES for N-[6-[5-chloro-6-fluoro-7-(oxolan-3-ylamino)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]formamide;cyclopropane is C1CC1.O=CNc1cn2cc(-c3c(Cl)c(F)c(NC4CCOC4)c4[nH]ncc34)ncc2n1.
What is the InChIKey of N-[6-[5-chloro-6-fluoro-7-(oxolan-3-ylamino)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]formamide;cyclopropane?
The InChIKey is DLENTQQUCGRZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN7O2.C3H6/c19-15-14(11-5-27-6-12(22-8-28)25-13(27)4-21-11)10-3-23-26-17(10)18(16(15)20)24-9-1-2-29-7-9;1-2-3-1/h3-6,8-9,24H,1-2,7H2,(H,22,28)(H,23,26);1-3H2.
What are the key properties of N-[6-[5-chloro-6-fluoro-7-(oxolan-3-ylamino)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]formamide;cyclopropane?
N-[6-[5-chloro-6-fluoro-7-(oxolan-3-ylamino)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]formamide;cyclopropane has a molecular weight of 457.90 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-chloro-6-fluoro-7-(oxolan-3-ylamino)-1H-indazol-4-yl]imidazo[1,2-a]pyrazin-2-yl]formamide;cyclopropane is sourced from PubChem (CID 163220649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).