[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methanone

C32H37F2N7O2 — CID 134342467

IUPAC[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methanone
SMILESCOCCN1CCC2CN(C(=O)c3ccc(Nc4ncc(F)c(-c5cc(F)c6cc(C)n(C(C)C)c6c5)n4)nc3)CCC21
InChIInChI=1S/C32H37F2N7O2/c1-19(2)41-20(3)13-24-25(33)14-23(15-28(24)41)30-26(34)17-36-32(38-30)37-29-6-5-21(16-35-29)31(42)40-10-8-27-22(18-40)7-9-39(27)11-12-43-4/h5-6,13-17,19,22,27H,7-12,18H2,1-4H3,(H,35,36,37,38)
InChIKeyKNLOHXVFURVSHX-UHFFFAOYSA-N
MW589.69 g/mol
LogP5.59
Rot. Bonds8

About [6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methanone

[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methanone (PubChem CID 134342467) has the molecular formula C32H37F2N7O2 and a molecular weight of 589.69 g/mol. Its IUPAC name is [6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methanone
PubChem CID134342467
Molecular FormulaC32H37F2N7O2
Molecular Weight589.69 g/mol
Exact Mass589.30
IUPAC Name[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methanone
SMILESCOCCN1CCC2CN(C(=O)c3ccc(Nc4ncc(F)c(-c5cc(F)c6cc(C)n(C(C)C)c6c5)n4)nc3)CCC21
InChIInChI=1S/C32H37F2N7O2/c1-19(2)41-20(3)13-24-25(33)14-23(15-28(24)41)30-26(34)17-36-32(38-30)37-29-6-5-21(16-35-29)31(42)40-10-8-27-22(18-40)7-9-39(27)11-12-43-4/h5-6,13-17,19,22,27H,7-12,18H2,1-4H3,(H,35,36,37,38)
InChIKeyKNLOHXVFURVSHX-UHFFFAOYSA-N
XLogP5.59
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methanone?
The IUPAC name of [6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methanone (CID 134342467) is [6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methanone.
What is the SMILES notation for [6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methanone?
The canonical SMILES for [6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methanone is COCCN1CCC2CN(C(=O)c3ccc(Nc4ncc(F)c(-c5cc(F)c6cc(C)n(C(C)C)c6c5)n4)nc3)CCC21.
What is the InChIKey of [6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methanone?
The InChIKey is KNLOHXVFURVSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N7O2/c1-19(2)41-20(3)13-24-25(33)14-23(15-28(24)41)30-26(34)17-36-32(38-30)37-29-6-5-21(16-35-29)31(42)40-10-8-27-22(18-40)7-9-39(27)11-12-43-4/h5-6,13-17,19,22,27H,7-12,18H2,1-4H3,(H,35,36,37,38).
What are the key properties of [6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methanone?
[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methanone has a molecular weight of 589.69 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-[1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methanone is sourced from PubChem (CID 134342467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).