3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohex-3-en-1-yl)ethyl]amino]-2-oxoethyl]-N-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

C32H33F3N6O3 — CID 123371965

IUPAC3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohex-3-en-1-yl)ethyl]amino]-2-oxoethyl]-N-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESCNC(=O)c1nn(CC(=O)NC(CC2CC(F)=CC(F)C2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C1CCC2C1
InChIInChI=1S/C32H33F3N6O3/c1-37-32(44)29-27-18-4-5-19(12-18)30(27)41(40-29)15-26(42)39-25(11-16-9-20(33)14-21(34)10-16)28-22(3-2-8-38-28)17-6-7-24(35)23(13-17)31(36)43/h2-3,6-8,13-14,16,18-20,25H,4-5,9-12,15H2,1H3,(H2,36,43)(H,37,44)(H,39,42)
InChIKeyNDDQNFFNIAVNKA-UHFFFAOYSA-N
MW606.65 g/mol
LogP4.76
Rot. Bonds9

About 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohex-3-en-1-yl)ethyl]amino]-2-oxoethyl]-N-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohex-3-en-1-yl)ethyl]amino]-2-oxoethyl]-N-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (PubChem CID 123371965) has the molecular formula C32H33F3N6O3 and a molecular weight of 606.65 g/mol. Its IUPAC name is 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohex-3-en-1-yl)ethyl]amino]-2-oxoethyl]-N-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound Name3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohex-3-en-1-yl)ethyl]amino]-2-oxoethyl]-N-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
PubChem CID123371965
Molecular FormulaC32H33F3N6O3
Molecular Weight606.65 g/mol
Exact Mass606.26
IUPAC Name3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohex-3-en-1-yl)ethyl]amino]-2-oxoethyl]-N-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESCNC(=O)c1nn(CC(=O)NC(CC2CC(F)=CC(F)C2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C1CCC2C1
InChIInChI=1S/C32H33F3N6O3/c1-37-32(44)29-27-18-4-5-19(12-18)30(27)41(40-29)15-26(42)39-25(11-16-9-20(33)14-21(34)10-16)28-22(3-2-8-38-28)17-6-7-24(35)23(13-17)31(36)43/h2-3,6-8,13-14,16,18-20,25H,4-5,9-12,15H2,1H3,(H2,36,43)(H,37,44)(H,39,42)
InChIKeyNDDQNFFNIAVNKA-UHFFFAOYSA-N
XLogP4.76
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.65
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohex-3-en-1-yl)ethyl]amino]-2-oxoethyl]-N-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide with MolForge

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Related Compounds

(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-2-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720562
(2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720558
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-4-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720560
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-3-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720561
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CID 126665782
5-(4-methylphenyl)-N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazolo[5,1-f][1,6]naphthyridine-2-carboxamide
CID 155516555
N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)pyridine-2-carboxamide
CID 155543688
7-(2,4-difluorophenyl)-N-(2-pyridin-4-ylpropan-2-yl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxamide
CID 67061070
(+-)-1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-isobutyramido-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356184
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CID 118411501
(+-)-1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-(3-methylbutanamido)-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665507
(+-)-1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-pivalamido-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665924

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohex-3-en-1-yl)ethyl]amino]-2-oxoethyl]-N-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The IUPAC name of 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohex-3-en-1-yl)ethyl]amino]-2-oxoethyl]-N-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (CID 123371965) is 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohex-3-en-1-yl)ethyl]amino]-2-oxoethyl]-N-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.
What is the SMILES notation for 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohex-3-en-1-yl)ethyl]amino]-2-oxoethyl]-N-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The canonical SMILES for 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohex-3-en-1-yl)ethyl]amino]-2-oxoethyl]-N-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is CNC(=O)c1nn(CC(=O)NC(CC2CC(F)=CC(F)C2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C1CCC2C1.
What is the InChIKey of 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohex-3-en-1-yl)ethyl]amino]-2-oxoethyl]-N-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The InChIKey is NDDQNFFNIAVNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O3/c1-37-32(44)29-27-18-4-5-19(12-18)30(27)41(40-29)15-26(42)39-25(11-16-9-20(33)14-21(34)10-16)28-22(3-2-8-38-28)17-6-7-24(35)23(13-17)31(36)43/h2-3,6-8,13-14,16,18-20,25H,4-5,9-12,15H2,1H3,(H2,36,43)(H,37,44)(H,39,42).
What are the key properties of 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohex-3-en-1-yl)ethyl]amino]-2-oxoethyl]-N-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohex-3-en-1-yl)ethyl]amino]-2-oxoethyl]-N-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide has a molecular weight of 606.65 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorocyclohex-3-en-1-yl)ethyl]amino]-2-oxoethyl]-N-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 123371965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).