N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3,5-difluoro-4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

C21H16ClF3N6O2 — CID 70947853

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-3-[(3,5-difluoro-4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCOc1c(F)cc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1F
InChIInChI=1S/C21H16ClF3N6O2/c1-33-19-14(24)5-11(6-15(19)25)8-26-20-17-16(30-31-20)18(29-9-28-17)21(32)27-7-10-2-3-13(23)12(22)4-10/h2-6,9H,7-8H2,1H3,(H,27,32)(H2,26,30,31)
InChIKeyGZIKBHTVXQUVAT-UHFFFAOYSA-N
MW476.85 g/mol
LogP3.97
Rot. Bonds7

About N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3,5-difluoro-4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3,5-difluoro-4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 70947853) has the molecular formula C21H16ClF3N6O2 and a molecular weight of 476.85 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3,5-difluoro-4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-3-[(3,5-difluoro-4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID70947853
Molecular FormulaC21H16ClF3N6O2
Molecular Weight476.85 g/mol
Exact Mass476.10
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-3-[(3,5-difluoro-4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCOc1c(F)cc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1F
InChIInChI=1S/C21H16ClF3N6O2/c1-33-19-14(24)5-11(6-15(19)25)8-26-20-17-16(30-31-20)18(29-9-28-17)21(32)27-7-10-2-3-13(23)12(22)4-10/h2-6,9H,7-8H2,1H3,(H,27,32)(H2,26,30,31)
InChIKeyGZIKBHTVXQUVAT-UHFFFAOYSA-N
XLogP3.97
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.85
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3,5-difluoro-4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3,5-difluoro-4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 70947853) is N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3,5-difluoro-4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3,5-difluoro-4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3,5-difluoro-4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is COc1c(F)cc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1F.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3,5-difluoro-4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is GZIKBHTVXQUVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N6O2/c1-33-19-14(24)5-11(6-15(19)25)8-26-20-17-16(30-31-20)18(29-9-28-17)21(32)27-7-10-2-3-13(23)12(22)4-10/h2-6,9H,7-8H2,1H3,(H,27,32)(H2,26,30,31).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3,5-difluoro-4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3,5-difluoro-4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 476.85 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3,5-difluoro-4-methoxyphenyl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 70947853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).