1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(difluoromethoxy)phenyl]propan-1-one

C26H24ClF2N5O2 — CID 147755324

IUPAC1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(difluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCc1cccc(OC(F)F)c1)N1CCN(c2ncnc3[nH]c(-c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C26H24ClF2N5O2/c27-19-7-5-18(6-8-19)22-15-21-24(32-22)30-16-31-25(21)34-12-10-33(11-13-34)23(35)9-4-17-2-1-3-20(14-17)36-26(28)29/h1-3,5-8,14-16,26H,4,9-13H2,(H,30,31,32)
InChIKeyHCZQPGUDVZMBFK-UHFFFAOYSA-N
MW511.96 g/mol
LogP5.16
Rot. Bonds7

About 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(difluoromethoxy)phenyl]propan-1-one

1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(difluoromethoxy)phenyl]propan-1-one (PubChem CID 147755324) has the molecular formula C26H24ClF2N5O2 and a molecular weight of 511.96 g/mol. Its IUPAC name is 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(difluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(difluoromethoxy)phenyl]propan-1-one
PubChem CID147755324
Molecular FormulaC26H24ClF2N5O2
Molecular Weight511.96 g/mol
Exact Mass511.16
IUPAC Name1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(difluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCc1cccc(OC(F)F)c1)N1CCN(c2ncnc3[nH]c(-c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C26H24ClF2N5O2/c27-19-7-5-18(6-8-19)22-15-21-24(32-22)30-16-31-25(21)34-12-10-33(11-13-34)23(35)9-4-17-2-1-3-20(14-17)36-26(28)29/h1-3,5-8,14-16,26H,4,9-13H2,(H,30,31,32)
InChIKeyHCZQPGUDVZMBFK-UHFFFAOYSA-N
XLogP5.16
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.96
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)piperazine-1-carboxamide
CID 46234149
(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(5-methyl-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)piperazin-2-one
CID 122600989
4-[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-2-one
CID 165390875
N-(3-chloro-4-fluorophenyl)-2-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
CID 134806010
6-(4-chlorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide
CID 127031483
6-(4-chlorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide
CID 127034160
5-(4-chlorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyridine-2-carboxamide
CID 127036379
2-chloro-6-fluoro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide
CID 51000531
2-chloro-N-[5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(trifluoromethoxy)phenyl]benzamide
CID 51001754
4-[5-chloro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-methyl-3,6-dihydropyridine-1(2H)-carboxamide
CID 90414070
US9796708, Example 562
CID 90419780
4-[4-[4-[5-[3-(difluoromethoxy)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 118356338

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(difluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(difluoromethoxy)phenyl]propan-1-one (CID 147755324) is 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(difluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(difluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(difluoromethoxy)phenyl]propan-1-one is O=C(CCc1cccc(OC(F)F)c1)N1CCN(c2ncnc3[nH]c(-c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(difluoromethoxy)phenyl]propan-1-one?
The InChIKey is HCZQPGUDVZMBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N5O2/c27-19-7-5-18(6-8-19)22-15-21-24(32-22)30-16-31-25(21)34-12-10-33(11-13-34)23(35)9-4-17-2-1-3-20(14-17)36-26(28)29/h1-3,5-8,14-16,26H,4,9-13H2,(H,30,31,32).
What are the key properties of 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(difluoromethoxy)phenyl]propan-1-one?
1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(difluoromethoxy)phenyl]propan-1-one has a molecular weight of 511.96 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(difluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 147755324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).