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

C22H22F2N6O — CID 170640746

IUPACN-[1-[6-(3-cyanocyclobutyl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide
SMILESCC(=O)Nc1cc2c(cn1)C1(CC1)CN2c1cc(C2CC(C#N)C2)nc(C(C)(F)F)n1
InChIInChI=1S/C22H22F2N6O/c1-12(31)27-18-8-17-15(10-26-18)22(3-4-22)11-30(17)19-7-16(14-5-13(6-14)9-25)28-20(29-19)21(2,23)24/h7-8,10,13-14H,3-6,11H2,1-2H3,(H,26,27,31)
InChIKeyOCSZHJFGEZXQQX-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.14
Rot. Bonds4

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

N-[1-[6-(3-cyanocyclobutyl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide (PubChem CID 170640746) has the molecular formula C22H22F2N6O and a molecular weight of 424.46 g/mol. Its IUPAC name is N-[1-[6-(3-cyanocyclobutyl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide.

Molecular Properties

Compound NameN-[1-[6-(3-cyanocyclobutyl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide
PubChem CID170640746
Molecular FormulaC22H22F2N6O
Molecular Weight424.46 g/mol
Exact Mass424.18
IUPAC NameN-[1-[6-(3-cyanocyclobutyl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide
SMILESCC(=O)Nc1cc2c(cn1)C1(CC1)CN2c1cc(C2CC(C#N)C2)nc(C(C)(F)F)n1
InChIInChI=1S/C22H22F2N6O/c1-12(31)27-18-8-17-15(10-26-18)22(3-4-22)11-30(17)19-7-16(14-5-13(6-14)9-25)28-20(29-19)21(2,23)24/h7-8,10,13-14H,3-6,11H2,1-2H3,(H,26,27,31)
InChIKeyOCSZHJFGEZXQQX-UHFFFAOYSA-N
XLogP4.14
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[6-(3-cyanocyclobutyl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(3-cyanocyclobutyl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide?
The IUPAC name of N-[1-[6-(3-cyanocyclobutyl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide (CID 170640746) is N-[1-[6-(3-cyanocyclobutyl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide.
What is the SMILES notation for N-[1-[6-(3-cyanocyclobutyl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide?
The canonical SMILES for N-[1-[6-(3-cyanocyclobutyl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide is CC(=O)Nc1cc2c(cn1)C1(CC1)CN2c1cc(C2CC(C#N)C2)nc(C(C)(F)F)n1.
What is the InChIKey of N-[1-[6-(3-cyanocyclobutyl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide?
The InChIKey is OCSZHJFGEZXQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O/c1-12(31)27-18-8-17-15(10-26-18)22(3-4-22)11-30(17)19-7-16(14-5-13(6-14)9-25)28-20(29-19)21(2,23)24/h7-8,10,13-14H,3-6,11H2,1-2H3,(H,26,27,31).
What are the key properties of N-[1-[6-(3-cyanocyclobutyl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide?
N-[1-[6-(3-cyanocyclobutyl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide has a molecular weight of 424.46 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(3-cyanocyclobutyl)-2-(1,1-difluoroethyl)pyrimidin-4-yl]spiro[2H-pyrrolo[3,2-c]pyridine-3,1'-cyclopropane]-6-yl]acetamide is sourced from PubChem (CID 170640746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).