N-[4-ethyl-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-2,2-difluorocyclopropane-1-carboxamide

C19H25F2N7O — CID 149161345

IUPACN-[4-ethyl-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCCC1(NC(=O)C2CC2(F)F)CCN(c2ccnc(Nc3cnn(C)c3)n2)CC1
InChIInChI=1S/C19H25F2N7O/c1-3-18(26-16(29)14-10-19(14,20)21)5-8-28(9-6-18)15-4-7-22-17(25-15)24-13-11-23-27(2)12-13/h4,7,11-12,14H,3,5-6,8-10H2,1-2H3,(H,26,29)(H,22,24,25)
InChIKeyVAFSVELXQJVLCM-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.47
Rot. Bonds6

About N-[4-ethyl-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-2,2-difluorocyclopropane-1-carboxamide

N-[4-ethyl-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 149161345) has the molecular formula C19H25F2N7O and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[4-ethyl-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-ethyl-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID149161345
Molecular FormulaC19H25F2N7O
Molecular Weight405.45 g/mol
Exact Mass405.21
IUPAC NameN-[4-ethyl-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCCC1(NC(=O)C2CC2(F)F)CCN(c2ccnc(Nc3cnn(C)c3)n2)CC1
InChIInChI=1S/C19H25F2N7O/c1-3-18(26-16(29)14-10-19(14,20)21)5-8-28(9-6-18)15-4-7-22-17(25-15)24-13-11-23-27(2)12-13/h4,7,11-12,14H,3,5-6,8-10H2,1-2H3,(H,26,29)(H,22,24,25)
InChIKeyVAFSVELXQJVLCM-UHFFFAOYSA-N
XLogP2.47
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-ethyl-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of N-[4-ethyl-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 149161345) is N-[4-ethyl-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-ethyl-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[4-ethyl-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-2,2-difluorocyclopropane-1-carboxamide is CCC1(NC(=O)C2CC2(F)F)CCN(c2ccnc(Nc3cnn(C)c3)n2)CC1.
What is the InChIKey of N-[4-ethyl-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is VAFSVELXQJVLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N7O/c1-3-18(26-16(29)14-10-19(14,20)21)5-8-28(9-6-18)15-4-7-22-17(25-15)24-13-11-23-27(2)12-13/h4,7,11-12,14H,3,5-6,8-10H2,1-2H3,(H,26,29)(H,22,24,25).
What are the key properties of N-[4-ethyl-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-2,2-difluorocyclopropane-1-carboxamide?
N-[4-ethyl-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 405.45 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-ethyl-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 149161345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).