butyl N-ethyl-N-[6-fluoro-3-[2-[1-(methylcarbamoyl)cyclopropyl]pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-yl]carbamate

C31H30F4N8O3 — CID 146597050

IUPACbutyl N-ethyl-N-[6-fluoro-3-[2-[1-(methylcarbamoyl)cyclopropyl]pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-yl]carbamate
SMILESCCCCOC(=O)N(CC)c1cc(F)cc2c1[nH]c1ncc(-c3cnc(C4(C(=O)NC)CC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C31H30F4N8O3/c1-4-6-11-46-29(45)42(5-2)21-13-18(32)12-19-23-25(43-10-7-22(41-43)31(33,34)35)20(16-37-26(23)40-24(19)21)17-14-38-27(39-15-17)30(8-9-30)28(44)36-3/h7,10,12-16H,4-6,8-9,11H2,1-3H3,(H,36,44)(H,37,40)
InChIKeyLMOCOQJFVKYFPY-UHFFFAOYSA-N
MW638.63 g/mol
LogP6.06
Rot. Bonds9

About butyl N-ethyl-N-[6-fluoro-3-[2-[1-(methylcarbamoyl)cyclopropyl]pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-yl]carbamate

butyl N-ethyl-N-[6-fluoro-3-[2-[1-(methylcarbamoyl)cyclopropyl]pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-yl]carbamate (PubChem CID 146597050) has the molecular formula C31H30F4N8O3 and a molecular weight of 638.63 g/mol. Its IUPAC name is butyl N-ethyl-N-[6-fluoro-3-[2-[1-(methylcarbamoyl)cyclopropyl]pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-yl]carbamate.

Molecular Properties

Compound Namebutyl N-ethyl-N-[6-fluoro-3-[2-[1-(methylcarbamoyl)cyclopropyl]pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-yl]carbamate
PubChem CID146597050
Molecular FormulaC31H30F4N8O3
Molecular Weight638.63 g/mol
Exact Mass638.24
IUPAC Namebutyl N-ethyl-N-[6-fluoro-3-[2-[1-(methylcarbamoyl)cyclopropyl]pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-yl]carbamate
SMILESCCCCOC(=O)N(CC)c1cc(F)cc2c1[nH]c1ncc(-c3cnc(C4(C(=O)NC)CC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12
InChIInChI=1S/C31H30F4N8O3/c1-4-6-11-46-29(45)42(5-2)21-13-18(32)12-19-23-25(43-10-7-22(41-43)31(33,34)35)20(16-37-26(23)40-24(19)21)17-14-38-27(39-15-17)30(8-9-30)28(44)36-3/h7,10,12-16H,4-6,8-9,11H2,1-3H3,(H,36,44)(H,37,40)
InChIKeyLMOCOQJFVKYFPY-UHFFFAOYSA-N
XLogP6.06
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.63
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl N-ethyl-N-[6-fluoro-3-[2-[1-(methylcarbamoyl)cyclopropyl]pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl N-ethyl-N-[6-fluoro-3-[2-[1-(methylcarbamoyl)cyclopropyl]pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-yl]carbamate?
The IUPAC name of butyl N-ethyl-N-[6-fluoro-3-[2-[1-(methylcarbamoyl)cyclopropyl]pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-yl]carbamate (CID 146597050) is butyl N-ethyl-N-[6-fluoro-3-[2-[1-(methylcarbamoyl)cyclopropyl]pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-yl]carbamate.
What is the SMILES notation for butyl N-ethyl-N-[6-fluoro-3-[2-[1-(methylcarbamoyl)cyclopropyl]pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-yl]carbamate?
The canonical SMILES for butyl N-ethyl-N-[6-fluoro-3-[2-[1-(methylcarbamoyl)cyclopropyl]pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-yl]carbamate is CCCCOC(=O)N(CC)c1cc(F)cc2c1[nH]c1ncc(-c3cnc(C4(C(=O)NC)CC4)nc3)c(-n3ccc(C(F)(F)F)n3)c12.
What is the InChIKey of butyl N-ethyl-N-[6-fluoro-3-[2-[1-(methylcarbamoyl)cyclopropyl]pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-yl]carbamate?
The InChIKey is LMOCOQJFVKYFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N8O3/c1-4-6-11-46-29(45)42(5-2)21-13-18(32)12-19-23-25(43-10-7-22(41-43)31(33,34)35)20(16-37-26(23)40-24(19)21)17-14-38-27(39-15-17)30(8-9-30)28(44)36-3/h7,10,12-16H,4-6,8-9,11H2,1-3H3,(H,36,44)(H,37,40).
What are the key properties of butyl N-ethyl-N-[6-fluoro-3-[2-[1-(methylcarbamoyl)cyclopropyl]pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-yl]carbamate?
butyl N-ethyl-N-[6-fluoro-3-[2-[1-(methylcarbamoyl)cyclopropyl]pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-yl]carbamate has a molecular weight of 638.63 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-ethyl-N-[6-fluoro-3-[2-[1-(methylcarbamoyl)cyclopropyl]pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-yl]carbamate is sourced from PubChem (CID 146597050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).