N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide

C33H35FN6O2 — CID 156833857

IUPACN-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccc(OCCN(C)C)cc3)[nH]c3ncc(-c4cnn(C)c4C)c(C)c23)cc(F)c1C
InChIInChI=1S/C33H35FN6O2/c1-8-29(41)37-28-16-23(15-27(34)20(28)3)31-30-19(2)25(26-18-36-40(7)21(26)4)17-35-33(30)38-32(31)22-9-11-24(12-10-22)42-14-13-39(5)6/h8-12,15-18H,1,13-14H2,2-7H3,(H,35,38)(H,37,41)
InChIKeyBTBICCQGSSLIRO-UHFFFAOYSA-N
MW566.68 g/mol
LogP6.43
Rot. Bonds9

About N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide

N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide (PubChem CID 156833857) has the molecular formula C33H35FN6O2 and a molecular weight of 566.68 g/mol. Its IUPAC name is N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide
PubChem CID156833857
Molecular FormulaC33H35FN6O2
Molecular Weight566.68 g/mol
Exact Mass566.28
IUPAC NameN-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccc(OCCN(C)C)cc3)[nH]c3ncc(-c4cnn(C)c4C)c(C)c23)cc(F)c1C
InChIInChI=1S/C33H35FN6O2/c1-8-29(41)37-28-16-23(15-27(34)20(28)3)31-30-19(2)25(26-18-36-40(7)21(26)4)17-35-33(30)38-32(31)22-9-11-24(12-10-22)42-14-13-39(5)6/h8-12,15-18H,1,13-14H2,2-7H3,(H,35,38)(H,37,41)
InChIKeyBTBICCQGSSLIRO-UHFFFAOYSA-N
XLogP6.43
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-(benzyloxy)phenyl)-3-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)urea
CID 44587530
(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 134154754
1-[6-[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one
CID 145979212
N-[5-[4-[(1-benzylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide
CID 162655895
1-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)-3-(3-methoxyphenyl)urea
CID 44587583
N-(6-propan-2-yloxy-1H-indazol-5-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-amine
CID 72548802
1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203369
4-(1-methylpyrazol-4-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 165390855
6-(4-phenylmethoxyphenyl)-4-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 165390882
N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 137142996
5-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 70684823
N-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-3-yl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 70686968

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide (CID 156833857) is N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3ccc(OCCN(C)C)cc3)[nH]c3ncc(-c4cnn(C)c4C)c(C)c23)cc(F)c1C.
What is the InChIKey of N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide?
The InChIKey is BTBICCQGSSLIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O2/c1-8-29(41)37-28-16-23(15-27(34)20(28)3)31-30-19(2)25(26-18-36-40(7)21(26)4)17-35-33(30)38-32(31)22-9-11-24(12-10-22)42-14-13-39(5)6/h8-12,15-18H,1,13-14H2,2-7H3,(H,35,38)(H,37,41).
What are the key properties of N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide?
N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide has a molecular weight of 566.68 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(1,5-dimethylpyrazol-4-yl)-4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 156833857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).