N-[5-[1-[5-acetyl-2-methyl-1-(oxan-4-yl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]acetamide

C31H38F2N6O3 — CID 162615633

IUPACN-[5-[1-[5-acetyl-2-methyl-1-(oxan-4-yl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cc3c(cc2C(F)F)N(C2C4=C(CCN(C(C)=O)C4)N(C4CCOCC4)N2C)CCC3)cn1
InChIInChI=1S/C31H38F2N6O3/c1-19(40)35-29-7-6-22(17-34-29)24-15-21-5-4-11-38(28(21)16-25(24)30(32)33)31-26-18-37(20(2)41)12-8-27(26)39(36(31)3)23-9-13-42-14-10-23/h6-7,15-17,23,30-31H,4-5,8-14,18H2,1-3H3,(H,34,35,40)
InChIKeyMQHFIXRWSVJLIZ-UHFFFAOYSA-N
MW580.68 g/mol
LogP4.57
Rot. Bonds5

About N-[5-[1-[5-acetyl-2-methyl-1-(oxan-4-yl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]acetamide

N-[5-[1-[5-acetyl-2-methyl-1-(oxan-4-yl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]acetamide (PubChem CID 162615633) has the molecular formula C31H38F2N6O3 and a molecular weight of 580.68 g/mol. Its IUPAC name is N-[5-[1-[5-acetyl-2-methyl-1-(oxan-4-yl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[1-[5-acetyl-2-methyl-1-(oxan-4-yl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]acetamide
PubChem CID162615633
Molecular FormulaC31H38F2N6O3
Molecular Weight580.68 g/mol
Exact Mass580.30
IUPAC NameN-[5-[1-[5-acetyl-2-methyl-1-(oxan-4-yl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cc3c(cc2C(F)F)N(C2C4=C(CCN(C(C)=O)C4)N(C4CCOCC4)N2C)CCC3)cn1
InChIInChI=1S/C31H38F2N6O3/c1-19(40)35-29-7-6-22(17-34-29)24-15-21-5-4-11-38(28(21)16-25(24)30(32)33)31-26-18-37(20(2)41)12-8-27(26)39(36(31)3)23-9-13-42-14-10-23/h6-7,15-17,23,30-31H,4-5,8-14,18H2,1-3H3,(H,34,35,40)
InChIKeyMQHFIXRWSVJLIZ-UHFFFAOYSA-N
XLogP4.57
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.68
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze N-[5-[1-[5-acetyl-2-methyl-1-(oxan-4-yl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[5-acetyl-2-methyl-1-(oxan-4-yl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[1-[5-acetyl-2-methyl-1-(oxan-4-yl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]acetamide (CID 162615633) is N-[5-[1-[5-acetyl-2-methyl-1-(oxan-4-yl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[1-[5-acetyl-2-methyl-1-(oxan-4-yl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[1-[5-acetyl-2-methyl-1-(oxan-4-yl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(-c2cc3c(cc2C(F)F)N(C2C4=C(CCN(C(C)=O)C4)N(C4CCOCC4)N2C)CCC3)cn1.
What is the InChIKey of N-[5-[1-[5-acetyl-2-methyl-1-(oxan-4-yl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]acetamide?
The InChIKey is MQHFIXRWSVJLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N6O3/c1-19(40)35-29-7-6-22(17-34-29)24-15-21-5-4-11-38(28(21)16-25(24)30(32)33)31-26-18-37(20(2)41)12-8-27(26)39(36(31)3)23-9-13-42-14-10-23/h6-7,15-17,23,30-31H,4-5,8-14,18H2,1-3H3,(H,34,35,40).
What are the key properties of N-[5-[1-[5-acetyl-2-methyl-1-(oxan-4-yl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]acetamide?
N-[5-[1-[5-acetyl-2-methyl-1-(oxan-4-yl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]acetamide has a molecular weight of 580.68 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[5-acetyl-2-methyl-1-(oxan-4-yl)-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 162615633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).