N-tert-butyl-2-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetamide

C25H28ClFN4O — CID 143483125

IUPACN-tert-butyl-2-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CC1CC=C(c2cc3c(Nc4ccc(F)c(Cl)c4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H28ClFN4O/c1-25(2,3)31-23(32)12-15-4-6-16(7-5-15)22-14-18-21(10-11-28-24(18)30-22)29-17-8-9-20(27)19(26)13-17/h6,8-11,13-15H,4-5,7,12H2,1-3H3,(H,31,32)(H2,28,29,30)
InChIKeySMZZTHIMLUSGJU-UHFFFAOYSA-N
MW454.98 g/mol
LogP6.59
Rot. Bonds5

About N-tert-butyl-2-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetamide

N-tert-butyl-2-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetamide (PubChem CID 143483125) has the molecular formula C25H28ClFN4O and a molecular weight of 454.98 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetamide
PubChem CID143483125
Molecular FormulaC25H28ClFN4O
Molecular Weight454.98 g/mol
Exact Mass454.19
IUPAC NameN-tert-butyl-2-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CC1CC=C(c2cc3c(Nc4ccc(F)c(Cl)c4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H28ClFN4O/c1-25(2,3)31-23(32)12-15-4-6-16(7-5-15)22-14-18-21(10-11-28-24(18)30-22)29-17-8-9-20(27)19(26)13-17/h6,8-11,13-15H,4-5,7,12H2,1-3H3,(H,31,32)(H2,28,29,30)
InChIKeySMZZTHIMLUSGJU-UHFFFAOYSA-N
XLogP6.59
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylheptan-1-one;ethane
CID 143483174
1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(methylamino)ethanone
CID 143483053
N-tert-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
CID 109262883
4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(tert-butylamino)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 58893516
5-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]-1-chloro-2,2-dimethylpentan-3-one
CID 143181298
1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(tert-butylamino)-2,2-dimethylpropan-1-one
CID 16734442
4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 69180796
ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 69179720
1-O-tert-butyl 2-O-ethyl 4-(3-chloro-4-fluoroanilino)pyrrolo[2,3-b]pyridine-1,2-dicarboxylate
CID 165179994
N-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-2-hydroxyacetamide
CID 90419996
acetyl fluoride;7-chloro-N-(4-fluorophenyl)quinolin-4-amine
CID 144507995
N-tert-butyl-4-[4-[4-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 69276859

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetamide (CID 143483125) is N-tert-butyl-2-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetamide is CC(C)(C)NC(=O)CC1CC=C(c2cc3c(Nc4ccc(F)c(Cl)c4)ccnc3[nH]2)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetamide?
The InChIKey is SMZZTHIMLUSGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O/c1-25(2,3)31-23(32)12-15-4-6-16(7-5-15)22-14-18-21(10-11-28-24(18)30-22)29-17-8-9-20(27)19(26)13-17/h6,8-11,13-15H,4-5,7,12H2,1-3H3,(H,31,32)(H2,28,29,30).
What are the key properties of N-tert-butyl-2-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetamide?
N-tert-butyl-2-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetamide has a molecular weight of 454.98 g/mol, XLogP of 6.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]acetamide is sourced from PubChem (CID 143483125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).