N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide

C40H48F4N10O3S — CID 166466007

IUPACN-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](N5CCN(c6cccc(C(F)(F)F)n6)CC5)[C@@H](F)C4)n3)cc2c1C(C)C
InChIInChI=1S/C40H48F4N10O3S/c1-6-37(55)47-30-19-32(54-21-26(25(54)4)23-58(5,56)57)28-20-46-35(18-27(28)38(30)24(2)3)49-34-10-12-45-39(50-34)53-13-11-31(29(41)22-53)51-14-16-52(17-15-51)36-9-7-8-33(48-36)40(42,43)44/h6-10,12,18-20,24-26,29,31H,1,11,13-17,21-23H2,2-5H3,(H,47,55)(H,45,46,49,50)/t25-,26-,29+,31-/m1/s1
InChIKeyMANITIYUGBXENH-PWWKOXTKSA-N
MW824.95 g/mol
LogP6.04
Rot. Bonds11

About N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide

N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide (PubChem CID 166466007) has the molecular formula C40H48F4N10O3S and a molecular weight of 824.95 g/mol. Its IUPAC name is N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide
PubChem CID166466007
Molecular FormulaC40H48F4N10O3S
Molecular Weight824.95 g/mol
Exact Mass824.36
IUPAC NameN-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](N5CCN(c6cccc(C(F)(F)F)n6)CC5)[C@@H](F)C4)n3)cc2c1C(C)C
InChIInChI=1S/C40H48F4N10O3S/c1-6-37(55)47-30-19-32(54-21-26(25(54)4)23-58(5,56)57)28-20-46-35(18-27(28)38(30)24(2)3)49-34-10-12-45-39(50-34)53-13-11-31(29(41)22-53)51-14-16-52(17-15-51)36-9-7-8-33(48-36)40(42,43)44/h6-10,12,18-20,24-26,29,31H,1,11,13-17,21-23H2,2-5H3,(H,47,55)(H,45,46,49,50)/t25-,26-,29+,31-/m1/s1
InChIKeyMANITIYUGBXENH-PWWKOXTKSA-N
XLogP6.04
TPSA139.79 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.95
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide (CID 166466007) is N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](N5CCN(c6cccc(C(F)(F)F)n6)CC5)[C@@H](F)C4)n3)cc2c1C(C)C.
What is the InChIKey of N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide?
The InChIKey is MANITIYUGBXENH-PWWKOXTKSA-N. The full InChI is InChI=1S/C40H48F4N10O3S/c1-6-37(55)47-30-19-32(54-21-26(25(54)4)23-58(5,56)57)28-20-46-35(18-27(28)38(30)24(2)3)49-34-10-12-45-39(50-34)53-13-11-31(29(41)22-53)51-14-16-52(17-15-51)36-9-7-8-33(48-36)40(42,43)44/h6-10,12,18-20,24-26,29,31H,1,11,13-17,21-23H2,2-5H3,(H,47,55)(H,45,46,49,50)/t25-,26-,29+,31-/m1/s1.
What are the key properties of N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide?
N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide has a molecular weight of 824.95 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 166466007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).