propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid

C34H36F3N5O5 — CID 146401401

IUPACpropan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)ccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C32H35N5O3.C2HF3O2/c1-6-28(38)34-27-18-23(8-7-21(27)4)29-26-17-24(32(39)40-20(2)3)19-33-31(26)35-30(29)22-9-11-25(12-10-22)37-15-13-36(5)14-16-37;3-2(4,5)1(6)7/h6-12,17-20H,1,13-16H2,2-5H3,(H,33,35)(H,34,38);(H,6,7)
InChIKeyGIQXOULEMUJBNK-UHFFFAOYSA-N
MW651.69 g/mol
LogP6.28
Rot. Bonds7

About propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid

propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 146401401) has the molecular formula C34H36F3N5O5 and a molecular weight of 651.69 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID146401401
Molecular FormulaC34H36F3N5O5
Molecular Weight651.69 g/mol
Exact Mass651.27
IUPAC Namepropan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)ccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C32H35N5O3.C2HF3O2/c1-6-28(38)34-27-18-23(8-7-21(27)4)29-26-17-24(32(39)40-20(2)3)19-33-31(26)35-30(29)22-9-11-25(12-10-22)37-15-13-36(5)14-16-37;3-2(4,5)1(6)7/h6-12,17-20H,1,13-16H2,2-5H3,(H,33,35)(H,34,38);(H,6,7)
InChIKeyGIQXOULEMUJBNK-UHFFFAOYSA-N
XLogP6.28
TPSA127.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.69
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(5-acrylamido-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 118705186
ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599594
Jak3-IN-6
CID 89629876
Methyl 5-[2-[5-(4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamido)-2-methylphenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 58564713
Methyl 5-[5-(4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamido)-2-methylbenzamido]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 68799169
methyl 5-[[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76903082
methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 89891769
N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 146401357
methyl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
CID 146401438
N-[5-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 146401495
propan-2-yl 2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetate;2,2,2-trifluoroacetic acid
CID 146405412
4-amino-3-methyl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
CID 163383291

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid (CID 146401401) is propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)ccc1C.O=C(O)C(F)(F)F.
What is the InChIKey of propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is GIQXOULEMUJBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3.C2HF3O2/c1-6-28(38)34-27-18-23(8-7-21(27)4)29-26-17-24(32(39)40-20(2)3)19-33-31(26)35-30(29)22-9-11-25(12-10-22)37-15-13-36(5)14-16-37;3-2(4,5)1(6)7/h6-12,17-20H,1,13-16H2,2-5H3,(H,33,35)(H,34,38);(H,6,7).
What are the key properties of propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?
propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 651.69 g/mol, XLogP of 6.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146401401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).