N-[1-[2-(1,1-difluoroethyl)-6-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide

C20H20F2N8O — CID 170641033

IUPACN-[1-[2-(1,1-difluoroethyl)-6-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide
SMILESCC(=O)Nc1cc2c(cn1)C1(CC1)CN2c1cc(-c2ncn(C)n2)nc(C(C)(F)F)n1
InChIInChI=1S/C20H20F2N8O/c1-11(31)25-15-7-14-12(8-23-15)20(4-5-20)9-30(14)16-6-13(17-24-10-29(3)28-17)26-18(27-16)19(2,21)22/h6-8,10H,4-5,9H2,1-3H3,(H,23,25,31)
InChIKeyPWLMIGIZMXIQDC-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.92
Rot. Bonds4

About N-[1-[2-(1,1-difluoroethyl)-6-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide

N-[1-[2-(1,1-difluoroethyl)-6-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide (PubChem CID 170641033) has the molecular formula C20H20F2N8O and a molecular weight of 426.43 g/mol. Its IUPAC name is N-[1-[2-(1,1-difluoroethyl)-6-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-(1,1-difluoroethyl)-6-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide
PubChem CID170641033
Molecular FormulaC20H20F2N8O
Molecular Weight426.43 g/mol
Exact Mass426.17
IUPAC NameN-[1-[2-(1,1-difluoroethyl)-6-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide
SMILESCC(=O)Nc1cc2c(cn1)C1(CC1)CN2c1cc(-c2ncn(C)n2)nc(C(C)(F)F)n1
InChIInChI=1S/C20H20F2N8O/c1-11(31)25-15-7-14-12(8-23-15)20(4-5-20)9-30(14)16-6-13(17-24-10-29(3)28-17)26-18(27-16)19(2,21)22/h6-8,10H,4-5,9H2,1-3H3,(H,23,25,31)
InChIKeyPWLMIGIZMXIQDC-UHFFFAOYSA-N
XLogP2.92
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,1-difluoroethyl)-6-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide?
The IUPAC name of N-[1-[2-(1,1-difluoroethyl)-6-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide (CID 170641033) is N-[1-[2-(1,1-difluoroethyl)-6-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide.
What is the SMILES notation for N-[1-[2-(1,1-difluoroethyl)-6-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide?
The canonical SMILES for N-[1-[2-(1,1-difluoroethyl)-6-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide is CC(=O)Nc1cc2c(cn1)C1(CC1)CN2c1cc(-c2ncn(C)n2)nc(C(C)(F)F)n1.
What is the InChIKey of N-[1-[2-(1,1-difluoroethyl)-6-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide?
The InChIKey is PWLMIGIZMXIQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N8O/c1-11(31)25-15-7-14-12(8-23-15)20(4-5-20)9-30(14)16-6-13(17-24-10-29(3)28-17)26-18(27-16)19(2,21)22/h6-8,10H,4-5,9H2,1-3H3,(H,23,25,31).
What are the key properties of N-[1-[2-(1,1-difluoroethyl)-6-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide?
N-[1-[2-(1,1-difluoroethyl)-6-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide has a molecular weight of 426.43 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1,1-difluoroethyl)-6-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide is sourced from PubChem (CID 170641033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).