N-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H25F2N7O — CID 71624601

IUPACN-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1c[nH]c2ccc(-c3c(F)cccc3F)cc12)c1cnn2ccc(NCC3CCNCC3)nc12
InChIInChI=1S/C27H25F2N7O/c28-20-2-1-3-21(29)25(20)17-4-5-22-18(12-17)23(15-31-22)34-27(37)19-14-33-36-11-8-24(35-26(19)36)32-13-16-6-9-30-10-7-16/h1-5,8,11-12,14-16,30-31H,6-7,9-10,13H2,(H,32,35)(H,34,37)
InChIKeyZSSJFQNBWZACGS-UHFFFAOYSA-N
MW501.54 g/mol
LogP4.82
Rot. Bonds6

About N-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 71624601) has the molecular formula C27H25F2N7O and a molecular weight of 501.54 g/mol. Its IUPAC name is N-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID71624601
Molecular FormulaC27H25F2N7O
Molecular Weight501.54 g/mol
Exact Mass501.21
IUPAC NameN-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1c[nH]c2ccc(-c3c(F)cccc3F)cc12)c1cnn2ccc(NCC3CCNCC3)nc12
InChIInChI=1S/C27H25F2N7O/c28-20-2-1-3-21(29)25(20)17-4-5-22-18(12-17)23(15-31-22)34-27(37)19-14-33-36-11-8-24(35-26(19)36)32-13-16-6-9-30-10-7-16/h1-5,8,11-12,14-16,30-31H,6-7,9-10,13H2,(H,32,35)(H,34,37)
InChIKeyZSSJFQNBWZACGS-UHFFFAOYSA-N
XLogP4.82
TPSA99.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 71624601) is N-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1c[nH]c2ccc(-c3c(F)cccc3F)cc12)c1cnn2ccc(NCC3CCNCC3)nc12.
What is the InChIKey of N-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZSSJFQNBWZACGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O/c28-20-2-1-3-21(29)25(20)17-4-5-22-18(12-17)23(15-31-22)34-27(37)19-14-33-36-11-8-24(35-26(19)36)32-13-16-6-9-30-10-7-16/h1-5,8,11-12,14-16,30-31H,6-7,9-10,13H2,(H,32,35)(H,34,37).
What are the key properties of N-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 501.54 g/mol, XLogP of 4.82, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 71624601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).