N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-(2,2,2-trifluoroethoxy)pyrido[4,3-b]indol-3-amine

C31H38F4N8O2 — CID 167440629

IUPACN-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-(2,2,2-trifluoroethoxy)pyrido[4,3-b]indol-3-amine
SMILESCO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)c3c(OCC(F)(F)F)cc(N5CCN(C)CC5)cc3n4C(C)C)n2)C[C@H]1F
InChIInChI=1S/C31H38F4N8O2/c1-19(2)43-23-15-28(38-27-5-7-36-30(39-27)42-8-6-25(44-4)22(32)17-42)37-16-21(23)29-24(43)13-20(41-11-9-40(3)10-12-41)14-26(29)45-18-31(33,34)35/h5,7,13-16,19,22,25H,6,8-12,17-18H2,1-4H3,(H,36,37,38,39)/t22-,25+/m1/s1
InChIKeyJQZZJZWQWVLDFC-RDGATRHJSA-N
MW630.69 g/mol
LogP5.56
Rot. Bonds8

About N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-(2,2,2-trifluoroethoxy)pyrido[4,3-b]indol-3-amine

N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-(2,2,2-trifluoroethoxy)pyrido[4,3-b]indol-3-amine (PubChem CID 167440629) has the molecular formula C31H38F4N8O2 and a molecular weight of 630.69 g/mol. Its IUPAC name is N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-(2,2,2-trifluoroethoxy)pyrido[4,3-b]indol-3-amine.

Molecular Properties

Compound NameN-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-(2,2,2-trifluoroethoxy)pyrido[4,3-b]indol-3-amine
PubChem CID167440629
Molecular FormulaC31H38F4N8O2
Molecular Weight630.69 g/mol
Exact Mass630.31
IUPAC NameN-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-(2,2,2-trifluoroethoxy)pyrido[4,3-b]indol-3-amine
SMILESCO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)c3c(OCC(F)(F)F)cc(N5CCN(C)CC5)cc3n4C(C)C)n2)C[C@H]1F
InChIInChI=1S/C31H38F4N8O2/c1-19(2)43-23-15-28(38-27-5-7-36-30(39-27)42-8-6-25(44-4)22(32)17-42)37-16-21(23)29-24(43)13-20(41-11-9-40(3)10-12-41)14-26(29)45-18-31(33,34)35/h5,7,13-16,19,22,25H,6,8-12,17-18H2,1-4H3,(H,36,37,38,39)/t22-,25+/m1/s1
InChIKeyJQZZJZWQWVLDFC-RDGATRHJSA-N
XLogP5.56
TPSA83.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.69
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-(2,2,2-trifluoroethoxy)pyrido[4,3-b]indol-3-amine with MolForge

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Related Compounds

(1R)-1-[6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-2-yl]ethanol
CID 118661748
(1R)-1-[6-[[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-2-yl]ethanol
CID 118661749
N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-3-morpholin-4-yl-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine
CID 134443076
N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-(6-methyl-1,6-diazaspiro[3.3]heptan-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine
CID 166546641
(3R,4S)-3-fluoro-1-[4-[[2-(1-hydroxyethyl)-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 134238484
3-fluoro-1-[4-[[2-[(1R)-1-hydroxyethyl]-1-[(2R)-1,1,1-trifluoropropan-2-yl]imidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 90183653
CID 156802196
CID 156802196
2-(3-fluoro-4-methoxypiperidin-1-yl)-N-[4-methyl-5-(methyliminomethyl)-2-pyridinyl]pyrimidin-4-amine
CID 170620820
[6-[[2-[(3S,4R)-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methanol
CID 90183617
N-[(2R,3S)-1-[3-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-N-methylethanesulfonamide
CID 170048998
3-fluoro-1-[4-[[8-(methylamino)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 175575140
N-[2-[(3R,4R)-3-azido-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine
CID 90183494

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-(2,2,2-trifluoroethoxy)pyrido[4,3-b]indol-3-amine?
The IUPAC name of N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-(2,2,2-trifluoroethoxy)pyrido[4,3-b]indol-3-amine (CID 167440629) is N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-(2,2,2-trifluoroethoxy)pyrido[4,3-b]indol-3-amine.
What is the SMILES notation for N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-(2,2,2-trifluoroethoxy)pyrido[4,3-b]indol-3-amine?
The canonical SMILES for N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-(2,2,2-trifluoroethoxy)pyrido[4,3-b]indol-3-amine is CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)c3c(OCC(F)(F)F)cc(N5CCN(C)CC5)cc3n4C(C)C)n2)C[C@H]1F.
What is the InChIKey of N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-(2,2,2-trifluoroethoxy)pyrido[4,3-b]indol-3-amine?
The InChIKey is JQZZJZWQWVLDFC-RDGATRHJSA-N. The full InChI is InChI=1S/C31H38F4N8O2/c1-19(2)43-23-15-28(38-27-5-7-36-30(39-27)42-8-6-25(44-4)22(32)17-42)37-16-21(23)29-24(43)13-20(41-11-9-40(3)10-12-41)14-26(29)45-18-31(33,34)35/h5,7,13-16,19,22,25H,6,8-12,17-18H2,1-4H3,(H,36,37,38,39)/t22-,25+/m1/s1.
What are the key properties of N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-(2,2,2-trifluoroethoxy)pyrido[4,3-b]indol-3-amine?
N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-(2,2,2-trifluoroethoxy)pyrido[4,3-b]indol-3-amine has a molecular weight of 630.69 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-(2,2,2-trifluoroethoxy)pyrido[4,3-b]indol-3-amine is sourced from PubChem (CID 167440629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).