7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine

C29H30F6N6O — CID 170186055

IUPAC7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine
SMILESF[C@H]1CN2CCC[C@@]2(COc2nc(N3CCNCC3)c3cnc(-c4cccc5c4CCC5(F)F)c(C(F)(F)F)c3n2)C1
InChIInChI=1S/C29H30F6N6O/c30-17-13-27(6-2-10-41(27)15-17)16-42-26-38-24-20(25(39-26)40-11-8-36-9-12-40)14-37-23(22(24)29(33,34)35)19-3-1-4-21-18(19)5-7-28(21,31)32/h1,3-4,14,17,36H,2,5-13,15-16H2/t17-,27+/m1/s1
InChIKeyVKLLOVDACFAHSJ-CRYYWNKWSA-N
MW592.59 g/mol
LogP5.11
Rot. Bonds5

About 7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine

7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine (PubChem CID 170186055) has the molecular formula C29H30F6N6O and a molecular weight of 592.59 g/mol. Its IUPAC name is 7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine
PubChem CID170186055
Molecular FormulaC29H30F6N6O
Molecular Weight592.59 g/mol
Exact Mass592.24
IUPAC Name7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine
SMILESF[C@H]1CN2CCC[C@@]2(COc2nc(N3CCNCC3)c3cnc(-c4cccc5c4CCC5(F)F)c(C(F)(F)F)c3n2)C1
InChIInChI=1S/C29H30F6N6O/c30-17-13-27(6-2-10-41(27)15-17)16-42-26-38-24-20(25(39-26)40-11-8-36-9-12-40)14-37-23(22(24)29(33,34)35)19-3-1-4-21-18(19)5-7-28(21,31)32/h1,3-4,14,17,36H,2,5-13,15-16H2/t17-,27+/m1/s1
InChIKeyVKLLOVDACFAHSJ-CRYYWNKWSA-N
XLogP5.11
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.59
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(6,6-difluoro-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-8-(difluoromethyl)-4-(3-ethylpiperazin-1-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 170186835
8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)-4-piperidin-1-ylpyrido[4,3-d]pyrimidine
CID 174198390
4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[1-(oxan-2-yl)indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepane
CID 166140019
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170439123
7-(2-cyclobutylphenyl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine;dihydrochloride
CID 164521465
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170186617
8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-naphthalen-1-yl-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine
CID 175977921
7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 165162923
4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[4-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidine
CID 164521261
17,23,33-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-19-oxa-3,7,9,11-tetrazaheptacyclo[20.7.1.12,6.111,15.115,17.05,10.026,30]tritriaconta-1(29),2,4,6(33),7,9,22,24,26(30),27-decaene
CID 178018006
4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 164521564
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167583875

Frequently Asked Questions

What is the IUPAC name of 7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine?
The IUPAC name of 7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine (CID 170186055) is 7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine is F[C@H]1CN2CCC[C@@]2(COc2nc(N3CCNCC3)c3cnc(-c4cccc5c4CCC5(F)F)c(C(F)(F)F)c3n2)C1.
What is the InChIKey of 7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine?
The InChIKey is VKLLOVDACFAHSJ-CRYYWNKWSA-N. The full InChI is InChI=1S/C29H30F6N6O/c30-17-13-27(6-2-10-41(27)15-17)16-42-26-38-24-20(25(39-26)40-11-8-36-9-12-40)14-37-23(22(24)29(33,34)35)19-3-1-4-21-18(19)5-7-28(21,31)32/h1,3-4,14,17,36H,2,5-13,15-16H2/t17-,27+/m1/s1.
What are the key properties of 7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine?
7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine has a molecular weight of 592.59 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-8-(trifluoromethyl)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 170186055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).