(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

C28H30F2N6O2 — CID 90137114

IUPAC(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5cccc(OC(F)F)c5)[C@H](C)C4)ncnc3[nH]2)cc1
InChIInChI=1S/C28H30F2N6O2/c1-17-7-9-20(10-8-17)24-14-23-25(34-24)31-16-32-26(23)35-11-12-36(18(2)15-35)28(37)33-19(3)21-5-4-6-22(13-21)38-27(29)30/h4-10,13-14,16,18-19,27H,11-12,15H2,1-3H3,(H,33,37)(H,31,32,34)/t18-,19+/m1/s1
InChIKeyFSXPEJMBMHWQPO-MOPGFXCFSA-N
MW520.58 g/mol
LogP5.52
Rot. Bonds6

About (2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 90137114) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID90137114
Molecular FormulaC28H30F2N6O2
Molecular Weight520.58 g/mol
Exact Mass520.24
IUPAC Name(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5cccc(OC(F)F)c5)[C@H](C)C4)ncnc3[nH]2)cc1
InChIInChI=1S/C28H30F2N6O2/c1-17-7-9-20(10-8-17)24-14-23-25(34-24)31-16-32-26(23)35-11-12-36(18(2)15-35)28(37)33-19(3)21-5-4-6-22(13-21)38-27(29)30/h4-10,13-14,16,18-19,27H,11-12,15H2,1-3H3,(H,33,37)(H,31,32,34)/t18-,19+/m1/s1
InChIKeyFSXPEJMBMHWQPO-MOPGFXCFSA-N
XLogP5.52
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 90137114) is (2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is Cc1ccc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5cccc(OC(F)F)c5)[C@H](C)C4)ncnc3[nH]2)cc1.
What is the InChIKey of (2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is FSXPEJMBMHWQPO-MOPGFXCFSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-17-7-9-20(10-8-17)24-14-23-25(34-24)31-16-32-26(23)35-11-12-36(18(2)15-35)28(37)33-19(3)21-5-4-6-22(13-21)38-27(29)30/h4-10,13-14,16,18-19,27H,11-12,15H2,1-3H3,(H,33,37)(H,31,32,34)/t18-,19+/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
(2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 520.58 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 90137114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).