3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(pyrrolidin-3-ylamino)benzamide

C27H28FN5O2 — CID 25061834

IUPAC3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(pyrrolidin-3-ylamino)benzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NC4CCNC4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C27H28FN5O2/c1-33(2)27(34)21-10-16(12-23(28)25(21)32-18-8-9-29-14-18)17-11-20-22(15-31-26(20)30-13-17)19-6-4-5-7-24(19)35-3/h4-7,10-13,15,18,29,32H,8-9,14H2,1-3H3,(H,30,31)
InChIKeyXPLCRYULEVHTLO-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.52
Rot. Bonds6

About 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(pyrrolidin-3-ylamino)benzamide

3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(pyrrolidin-3-ylamino)benzamide (PubChem CID 25061834) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(pyrrolidin-3-ylamino)benzamide.

Molecular Properties

Compound Name3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(pyrrolidin-3-ylamino)benzamide
PubChem CID25061834
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Name3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(pyrrolidin-3-ylamino)benzamide
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NC4CCNC4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C27H28FN5O2/c1-33(2)27(34)21-10-16(12-23(28)25(21)32-18-8-9-29-14-18)17-11-20-22(15-31-26(20)30-13-17)19-6-4-5-7-24(19)35-3/h4-7,10-13,15,18,29,32H,8-9,14H2,1-3H3,(H,30,31)
InChIKeyXPLCRYULEVHTLO-UHFFFAOYSA-N
XLogP4.52
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(pyrrolidin-3-ylamino)benzamide?
The IUPAC name of 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(pyrrolidin-3-ylamino)benzamide (CID 25061834) is 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(pyrrolidin-3-ylamino)benzamide.
What is the SMILES notation for 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(pyrrolidin-3-ylamino)benzamide?
The canonical SMILES for 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(pyrrolidin-3-ylamino)benzamide is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NC4CCNC4)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(pyrrolidin-3-ylamino)benzamide?
The InChIKey is XPLCRYULEVHTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-33(2)27(34)21-10-16(12-23(28)25(21)32-18-8-9-29-14-18)17-11-20-22(15-31-26(20)30-13-17)19-6-4-5-7-24(19)35-3/h4-7,10-13,15,18,29,32H,8-9,14H2,1-3H3,(H,30,31).
What are the key properties of 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(pyrrolidin-3-ylamino)benzamide?
3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(pyrrolidin-3-ylamino)benzamide has a molecular weight of 473.55 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(pyrrolidin-3-ylamino)benzamide is sourced from PubChem (CID 25061834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).