4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-1,2-oxazole

C25H27F2N5O — CID 163522719

IUPAC4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(C[C@H]4CCCNC4)ncc3C(C)(F)F)c[nH]c2c1
InChIInChI=1S/C25H27F2N5O/c1-14-23(15(2)33-32-14)17-6-7-18-19(12-29-21(18)10-17)24-20(25(3,26)27)13-30-22(31-24)9-16-5-4-8-28-11-16/h6-7,10,12-13,16,28-29H,4-5,8-9,11H2,1-3H3/t16-/m1/s1
InChIKeyIJZUPMSWPSIGIL-MRXNPFEDSA-N
MW451.52 g/mol
LogP5.55
Rot. Bonds5

About 4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-1,2-oxazole

4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 163522719) has the molecular formula C25H27F2N5O and a molecular weight of 451.52 g/mol. Its IUPAC name is 4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID163522719
Molecular FormulaC25H27F2N5O
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC Name4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(C[C@H]4CCCNC4)ncc3C(C)(F)F)c[nH]c2c1
InChIInChI=1S/C25H27F2N5O/c1-14-23(15(2)33-32-14)17-6-7-18-19(12-29-21(18)10-17)24-20(25(3,26)27)13-30-22(31-24)9-16-5-4-8-28-11-16/h6-7,10,12-13,16,28-29H,4-5,8-9,11H2,1-3H3/t16-/m1/s1
InChIKeyIJZUPMSWPSIGIL-MRXNPFEDSA-N
XLogP5.55
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido(4,5-b)indol-7-yl)-3,5-dimethylisoxazole
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3-[4-(2,3-Difluorophenyl)-1,2-Oxazol-5-Yl]-5-(Pyridin-4-Yl)-1h-Pyrrolo[2,3-B]pyridine
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4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride
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4-[4-(1H-indol-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
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4-(4-isoquinolin-4-yl-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
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4-(6-methoxy-2-methyl-4-quinolin-5-yl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-1,2-oxazole (CID 163522719) is 4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1ccc2c(-c3nc(C[C@H]4CCCNC4)ncc3C(C)(F)F)c[nH]c2c1.
What is the InChIKey of 4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is IJZUPMSWPSIGIL-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27F2N5O/c1-14-23(15(2)33-32-14)17-6-7-18-19(12-29-21(18)10-17)24-20(25(3,26)27)13-30-22(31-24)9-16-5-4-8-28-11-16/h6-7,10,12-13,16,28-29H,4-5,8-9,11H2,1-3H3/t16-/m1/s1.
What are the key properties of 4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 451.52 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(1,1-difluoroethyl)-2-[[(3R)-piperidin-3-yl]methyl]pyrimidin-4-yl]-1H-indol-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 163522719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).