N-[(1S)-1-(3,5-difluorophenyl)-3-hydroxypropyl]-1-[5-fluoro-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carboxamide

C23H25F3N6O2 — CID 170776249

IUPACN-[(1S)-1-(3,5-difluorophenyl)-3-hydroxypropyl]-1-[5-fluoro-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCn1nccc1-c1ncnc(N2CCC(C(=O)N[C@@H](CCO)c3cc(F)cc(F)c3)CC2)c1F
InChIInChI=1S/C23H25F3N6O2/c1-31-19(2-6-29-31)21-20(26)22(28-13-27-21)32-7-3-14(4-8-32)23(34)30-18(5-9-33)15-10-16(24)12-17(25)11-15/h2,6,10-14,18,33H,3-5,7-9H2,1H3,(H,30,34)/t18-/m0/s1
InChIKeyHALUTUAANBWFIK-SFHVURJKSA-N
MW474.49 g/mol
LogP2.75
Rot. Bonds7

About N-[(1S)-1-(3,5-difluorophenyl)-3-hydroxypropyl]-1-[5-fluoro-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carboxamide

N-[(1S)-1-(3,5-difluorophenyl)-3-hydroxypropyl]-1-[5-fluoro-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 170776249) has the molecular formula C23H25F3N6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is N-[(1S)-1-(3,5-difluorophenyl)-3-hydroxypropyl]-1-[5-fluoro-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,5-difluorophenyl)-3-hydroxypropyl]-1-[5-fluoro-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID170776249
Molecular FormulaC23H25F3N6O2
Molecular Weight474.49 g/mol
Exact Mass474.20
IUPAC NameN-[(1S)-1-(3,5-difluorophenyl)-3-hydroxypropyl]-1-[5-fluoro-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCn1nccc1-c1ncnc(N2CCC(C(=O)N[C@@H](CCO)c3cc(F)cc(F)c3)CC2)c1F
InChIInChI=1S/C23H25F3N6O2/c1-31-19(2-6-29-31)21-20(26)22(28-13-27-21)32-7-3-14(4-8-32)23(34)30-18(5-9-33)15-10-16(24)12-17(25)11-15/h2,6,10-14,18,33H,3-5,7-9H2,1H3,(H,30,34)/t18-/m0/s1
InChIKeyHALUTUAANBWFIK-SFHVURJKSA-N
XLogP2.75
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,5-difluorophenyl)-3-hydroxypropyl]-1-[5-fluoro-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(3,5-difluorophenyl)-3-hydroxypropyl]-1-[5-fluoro-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 170776249) is N-[(1S)-1-(3,5-difluorophenyl)-3-hydroxypropyl]-1-[5-fluoro-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3,5-difluorophenyl)-3-hydroxypropyl]-1-[5-fluoro-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(3,5-difluorophenyl)-3-hydroxypropyl]-1-[5-fluoro-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carboxamide is Cn1nccc1-c1ncnc(N2CCC(C(=O)N[C@@H](CCO)c3cc(F)cc(F)c3)CC2)c1F.
What is the InChIKey of N-[(1S)-1-(3,5-difluorophenyl)-3-hydroxypropyl]-1-[5-fluoro-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is HALUTUAANBWFIK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25F3N6O2/c1-31-19(2-6-29-31)21-20(26)22(28-13-27-21)32-7-3-14(4-8-32)23(34)30-18(5-9-33)15-10-16(24)12-17(25)11-15/h2,6,10-14,18,33H,3-5,7-9H2,1H3,(H,30,34)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(3,5-difluorophenyl)-3-hydroxypropyl]-1-[5-fluoro-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-[(1S)-1-(3,5-difluorophenyl)-3-hydroxypropyl]-1-[5-fluoro-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 474.49 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,5-difluorophenyl)-3-hydroxypropyl]-1-[5-fluoro-6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 170776249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).