5-[6-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-4,5-dihydrodiazepin-1-yl]-3-pyridin-4-yl-5,6-dihydro-1H-indazole

C30H32F2N6 — CID 123265262

IUPAC5-[6-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-4,5-dihydrodiazepin-1-yl]-3-pyridin-4-yl-5,6-dihydro-1H-indazole
SMILESCC1CC=NN(C2C=c3c(-c4ccncc4)n[nH]c3=CC2)C=C1C1CCCN(Cc2c(F)cccc2F)C1
InChIInChI=1S/C30H32F2N6/c1-20-9-14-34-38(23-7-8-29-24(16-23)30(36-35-29)21-10-12-33-13-11-21)19-25(20)22-4-3-15-37(17-22)18-26-27(31)5-2-6-28(26)32/h2,5-6,8,10-14,16,19-20,22-23,35H,3-4,7,9,15,17-18H2,1H3
InChIKeyDMMUPEANRXCEOB-UHFFFAOYSA-N
MW514.62 g/mol
LogP4.21
Rot. Bonds5

About 5-[6-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-4,5-dihydrodiazepin-1-yl]-3-pyridin-4-yl-5,6-dihydro-1H-indazole

5-[6-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-4,5-dihydrodiazepin-1-yl]-3-pyridin-4-yl-5,6-dihydro-1H-indazole (PubChem CID 123265262) has the molecular formula C30H32F2N6 and a molecular weight of 514.62 g/mol. Its IUPAC name is 5-[6-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-4,5-dihydrodiazepin-1-yl]-3-pyridin-4-yl-5,6-dihydro-1H-indazole.

Molecular Properties

Compound Name5-[6-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-4,5-dihydrodiazepin-1-yl]-3-pyridin-4-yl-5,6-dihydro-1H-indazole
PubChem CID123265262
Molecular FormulaC30H32F2N6
Molecular Weight514.62 g/mol
Exact Mass514.27
IUPAC Name5-[6-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-4,5-dihydrodiazepin-1-yl]-3-pyridin-4-yl-5,6-dihydro-1H-indazole
SMILESCC1CC=NN(C2C=c3c(-c4ccncc4)n[nH]c3=CC2)C=C1C1CCCN(Cc2c(F)cccc2F)C1
InChIInChI=1S/C30H32F2N6/c1-20-9-14-34-38(23-7-8-29-24(16-23)30(36-35-29)21-10-12-33-13-11-21)19-25(20)22-4-3-15-37(17-22)18-26-27(31)5-2-6-28(26)32/h2,5-6,8,10-14,16,19-20,22-23,35H,3-4,7,9,15,17-18H2,1H3
InChIKeyDMMUPEANRXCEOB-UHFFFAOYSA-N
XLogP4.21
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[6-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-4,5-dihydrodiazepin-1-yl]-3-pyridin-4-yl-5,6-dihydro-1H-indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-4,5-dihydrodiazepin-1-yl]-3-pyridin-4-yl-5,6-dihydro-1H-indazole?
The IUPAC name of 5-[6-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-4,5-dihydrodiazepin-1-yl]-3-pyridin-4-yl-5,6-dihydro-1H-indazole (CID 123265262) is 5-[6-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-4,5-dihydrodiazepin-1-yl]-3-pyridin-4-yl-5,6-dihydro-1H-indazole.
What is the SMILES notation for 5-[6-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-4,5-dihydrodiazepin-1-yl]-3-pyridin-4-yl-5,6-dihydro-1H-indazole?
The canonical SMILES for 5-[6-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-4,5-dihydrodiazepin-1-yl]-3-pyridin-4-yl-5,6-dihydro-1H-indazole is CC1CC=NN(C2C=c3c(-c4ccncc4)n[nH]c3=CC2)C=C1C1CCCN(Cc2c(F)cccc2F)C1.
What is the InChIKey of 5-[6-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-4,5-dihydrodiazepin-1-yl]-3-pyridin-4-yl-5,6-dihydro-1H-indazole?
The InChIKey is DMMUPEANRXCEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6/c1-20-9-14-34-38(23-7-8-29-24(16-23)30(36-35-29)21-10-12-33-13-11-21)19-25(20)22-4-3-15-37(17-22)18-26-27(31)5-2-6-28(26)32/h2,5-6,8,10-14,16,19-20,22-23,35H,3-4,7,9,15,17-18H2,1H3.
What are the key properties of 5-[6-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-4,5-dihydrodiazepin-1-yl]-3-pyridin-4-yl-5,6-dihydro-1H-indazole?
5-[6-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-4,5-dihydrodiazepin-1-yl]-3-pyridin-4-yl-5,6-dihydro-1H-indazole has a molecular weight of 514.62 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-5-methyl-4,5-dihydrodiazepin-1-yl]-3-pyridin-4-yl-5,6-dihydro-1H-indazole is sourced from PubChem (CID 123265262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).