N-[4-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-3,3,3-trifluoropropanamide

C18H21F3N8O — CID 150004504

IUPACN-[4-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-3,3,3-trifluoropropanamide
SMILESCn1cc(Nc2nccc(N3CCC(CC#N)(NC(=O)CC(F)(F)F)CC3)n2)cn1
InChIInChI=1S/C18H21F3N8O/c1-28-12-13(11-24-28)25-16-23-7-2-14(26-16)29-8-4-17(3-6-22,5-9-29)27-15(30)10-18(19,20)21/h2,7,11-12H,3-5,8-10H2,1H3,(H,27,30)(H,23,25,26)
InChIKeyDBZRAKOMYDBMBR-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.27
Rot. Bonds6

About N-[4-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-3,3,3-trifluoropropanamide

N-[4-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-3,3,3-trifluoropropanamide (PubChem CID 150004504) has the molecular formula C18H21F3N8O and a molecular weight of 422.42 g/mol. Its IUPAC name is N-[4-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-3,3,3-trifluoropropanamide
PubChem CID150004504
Molecular FormulaC18H21F3N8O
Molecular Weight422.42 g/mol
Exact Mass422.18
IUPAC NameN-[4-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-3,3,3-trifluoropropanamide
SMILESCn1cc(Nc2nccc(N3CCC(CC#N)(NC(=O)CC(F)(F)F)CC3)n2)cn1
InChIInChI=1S/C18H21F3N8O/c1-28-12-13(11-24-28)25-16-23-7-2-14(26-16)29-8-4-17(3-6-22,5-9-29)27-15(30)10-18(19,20)21/h2,7,11-12H,3-5,8-10H2,1H3,(H,27,30)(H,23,25,26)
InChIKeyDBZRAKOMYDBMBR-UHFFFAOYSA-N
XLogP2.27
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[4-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-3,3,3-trifluoropropanamide (CID 150004504) is N-[4-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[4-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[4-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-3,3,3-trifluoropropanamide is Cn1cc(Nc2nccc(N3CCC(CC#N)(NC(=O)CC(F)(F)F)CC3)n2)cn1.
What is the InChIKey of N-[4-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-3,3,3-trifluoropropanamide?
The InChIKey is DBZRAKOMYDBMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N8O/c1-28-12-13(11-24-28)25-16-23-7-2-14(26-16)29-8-4-17(3-6-22,5-9-29)27-15(30)10-18(19,20)21/h2,7,11-12H,3-5,8-10H2,1H3,(H,27,30)(H,23,25,26).
What are the key properties of N-[4-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-3,3,3-trifluoropropanamide?
N-[4-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-3,3,3-trifluoropropanamide has a molecular weight of 422.42 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 150004504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).