N-[[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]methyl]-2,2-difluoropropanamide

C21H27F2N7O — CID 169170344

IUPACN-[[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]methyl]-2,2-difluoropropanamide
SMILESCC(F)(F)C(=O)NCC12CC(C1)N(c1nccc(Nc3cc(C4CCCC4)[nH]n3)n1)C2
InChIInChI=1S/C21H27F2N7O/c1-20(22,23)18(31)25-11-21-9-14(10-21)30(12-21)19-24-7-6-16(27-19)26-17-8-15(28-29-17)13-4-2-3-5-13/h6-8,13-14H,2-5,9-12H2,1H3,(H,25,31)(H2,24,26,27,28,29)
InChIKeyJNQGRBZPRRYVHB-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.34
Rot. Bonds7

About N-[[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]methyl]-2,2-difluoropropanamide

N-[[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]methyl]-2,2-difluoropropanamide (PubChem CID 169170344) has the molecular formula C21H27F2N7O and a molecular weight of 431.49 g/mol. Its IUPAC name is N-[[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]methyl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]methyl]-2,2-difluoropropanamide
PubChem CID169170344
Molecular FormulaC21H27F2N7O
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC NameN-[[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]methyl]-2,2-difluoropropanamide
SMILESCC(F)(F)C(=O)NCC12CC(C1)N(c1nccc(Nc3cc(C4CCCC4)[nH]n3)n1)C2
InChIInChI=1S/C21H27F2N7O/c1-20(22,23)18(31)25-11-21-9-14(10-21)30(12-21)19-24-7-6-16(27-19)26-17-8-15(28-29-17)13-4-2-3-5-13/h6-8,13-14H,2-5,9-12H2,1H3,(H,25,31)(H2,24,26,27,28,29)
InChIKeyJNQGRBZPRRYVHB-UHFFFAOYSA-N
XLogP3.34
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]methyl]-2,2-difluoropropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]methyl]-2,2-difluoropropanamide?
The IUPAC name of N-[[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]methyl]-2,2-difluoropropanamide (CID 169170344) is N-[[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]methyl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]methyl]-2,2-difluoropropanamide?
The canonical SMILES for N-[[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]methyl]-2,2-difluoropropanamide is CC(F)(F)C(=O)NCC12CC(C1)N(c1nccc(Nc3cc(C4CCCC4)[nH]n3)n1)C2.
What is the InChIKey of N-[[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]methyl]-2,2-difluoropropanamide?
The InChIKey is JNQGRBZPRRYVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N7O/c1-20(22,23)18(31)25-11-21-9-14(10-21)30(12-21)19-24-7-6-16(27-19)26-17-8-15(28-29-17)13-4-2-3-5-13/h6-8,13-14H,2-5,9-12H2,1H3,(H,25,31)(H2,24,26,27,28,29).
What are the key properties of N-[[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]methyl]-2,2-difluoropropanamide?
N-[[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]methyl]-2,2-difluoropropanamide has a molecular weight of 431.49 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-azabicyclo[2.1.1]hexan-4-yl]methyl]-2,2-difluoropropanamide is sourced from PubChem (CID 169170344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).