N-cyclopropyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide

C16H18F5N7O — CID 140943484

IUPACN-cyclopropyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide
SMILESCCNc1nc(Nc2cn(C(F)(F)C(=O)NC3CC3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C16H18F5N7O/c1-3-22-12-10(15(17,18)19)6-23-14(26-12)25-11-7-28(27-8(11)2)16(20,21)13(29)24-9-4-5-9/h6-7,9H,3-5H2,1-2H3,(H,24,29)(H2,22,23,25,26)
InChIKeyMTUGYPHVILVIPW-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.00
Rot. Bonds7

About N-cyclopropyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide

N-cyclopropyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide (PubChem CID 140943484) has the molecular formula C16H18F5N7O and a molecular weight of 419.36 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide
PubChem CID140943484
Molecular FormulaC16H18F5N7O
Molecular Weight419.36 g/mol
Exact Mass419.15
IUPAC NameN-cyclopropyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide
SMILESCCNc1nc(Nc2cn(C(F)(F)C(=O)NC3CC3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C16H18F5N7O/c1-3-22-12-10(15(17,18)19)6-23-14(26-12)25-11-7-28(27-8(11)2)16(20,21)13(29)24-9-4-5-9/h6-7,9H,3-5H2,1-2H3,(H,24,29)(H2,22,23,25,26)
InChIKeyMTUGYPHVILVIPW-UHFFFAOYSA-N
XLogP3.00
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide?
The IUPAC name of N-cyclopropyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide (CID 140943484) is N-cyclopropyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-cyclopropyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide is CCNc1nc(Nc2cn(C(F)(F)C(=O)NC3CC3)nc2C)ncc1C(F)(F)F.
What is the InChIKey of N-cyclopropyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide?
The InChIKey is MTUGYPHVILVIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F5N7O/c1-3-22-12-10(15(17,18)19)6-23-14(26-12)25-11-7-28(27-8(11)2)16(20,21)13(29)24-9-4-5-9/h6-7,9H,3-5H2,1-2H3,(H,24,29)(H2,22,23,25,26).
What are the key properties of N-cyclopropyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide?
N-cyclopropyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide has a molecular weight of 419.36 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 140943484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).