4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-2-one

C27H33F2N7O2 — CID 139398215

IUPAC4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-2-one
SMILES[H]/N=C(\C1=C(NC2CCNC(=O)C2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C27H33F2N7O2/c1-16(37)35-9-6-23(33-19-5-7-31-25(38)11-19)22(15-35)27(30)36-8-3-4-17-10-20(18-13-32-34(2)14-18)21(26(28)29)12-24(17)36/h10,12-14,19,26,30,33H,3-9,11,15H2,1-2H3,(H,31,38)/b30-27+
InChIKeyNHNKURIOBLGERO-KDJFERLWSA-N
MW525.60 g/mol
LogP3.13
Rot. Bonds5

About 4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-2-one

4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-2-one (PubChem CID 139398215) has the molecular formula C27H33F2N7O2 and a molecular weight of 525.60 g/mol. Its IUPAC name is 4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-2-one.

Molecular Properties

Compound Name4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-2-one
PubChem CID139398215
Molecular FormulaC27H33F2N7O2
Molecular Weight525.60 g/mol
Exact Mass525.27
IUPAC Name4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-2-one
SMILES[H]/N=C(\C1=C(NC2CCNC(=O)C2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C27H33F2N7O2/c1-16(37)35-9-6-23(33-19-5-7-31-25(38)11-19)22(15-35)27(30)36-8-3-4-17-10-20(18-13-32-34(2)14-18)21(26(28)29)12-24(17)36/h10,12-14,19,26,30,33H,3-9,11,15H2,1-2H3,(H,31,38)/b30-27+
InChIKeyNHNKURIOBLGERO-KDJFERLWSA-N
XLogP3.13
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 121277975
CID 121277975
CID 121365519
CID 121365519
CID 132169928
CID 132169928
6-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 132181706
7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-3,4-dihydroquinolin-2-one
CID 132181717
CID 137635790
CID 137635790
US10696655, Example 116
CID 132169780
US10696655, Example 80
CID 132169883
racemic 4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-2-one
CID 121365362
(4S)-4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-2-one
CID 121365383
(4R)-4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-2-one
CID 121365459
1-(4-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-1-yl)ethanone
CID 121373048

Frequently Asked Questions

What is the IUPAC name of 4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-2-one?
The IUPAC name of 4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-2-one (CID 139398215) is 4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-2-one.
What is the SMILES notation for 4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-2-one?
The canonical SMILES for 4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-2-one is [H]/N=C(\C1=C(NC2CCNC(=O)C2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.
What is the InChIKey of 4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-2-one?
The InChIKey is NHNKURIOBLGERO-KDJFERLWSA-N. The full InChI is InChI=1S/C27H33F2N7O2/c1-16(37)35-9-6-23(33-19-5-7-31-25(38)11-19)22(15-35)27(30)36-8-3-4-17-10-20(18-13-32-34(2)14-18)21(26(28)29)12-24(17)36/h10,12-14,19,26,30,33H,3-9,11,15H2,1-2H3,(H,31,38)/b30-27+.
What are the key properties of 4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-2-one?
4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-2-one has a molecular weight of 525.60 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-2-one is sourced from PubChem (CID 139398215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).