(3S)-3-(4-fluorophenyl)-2-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)butanamide

C18H18FN3O — CID 153492875

IUPAC(3S)-3-(4-fluorophenyl)-2-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)butanamide
SMILESC[C@H](c1ccc(F)cc1)C(Cc1cc2cccnc2[nH]1)C(N)=O
InChIInChI=1S/C18H18FN3O/c1-11(12-4-6-14(19)7-5-12)16(17(20)23)10-15-9-13-3-2-8-21-18(13)22-15/h2-9,11,16H,10H2,1H3,(H2,20,23)(H,21,22)/t11-,16?/m1/s1
InChIKeyOTKQIEAZONZBBP-ZVDHGWRTSA-N
MW311.36 g/mol
LogP3.15
Rot. Bonds5

About (3S)-3-(4-fluorophenyl)-2-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)butanamide

(3S)-3-(4-fluorophenyl)-2-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)butanamide (PubChem CID 153492875) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-2-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)butanamide.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-2-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)butanamide
PubChem CID153492875
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name(3S)-3-(4-fluorophenyl)-2-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)butanamide
SMILESC[C@H](c1ccc(F)cc1)C(Cc1cc2cccnc2[nH]1)C(N)=O
InChIInChI=1S/C18H18FN3O/c1-11(12-4-6-14(19)7-5-12)16(17(20)23)10-15-9-13-3-2-8-21-18(13)22-15/h2-9,11,16H,10H2,1H3,(H2,20,23)(H,21,22)/t11-,16?/m1/s1
InChIKeyOTKQIEAZONZBBP-ZVDHGWRTSA-N
XLogP3.15
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-2-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)butanamide?
The IUPAC name of (3S)-3-(4-fluorophenyl)-2-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)butanamide (CID 153492875) is (3S)-3-(4-fluorophenyl)-2-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)butanamide.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-2-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)butanamide?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-2-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)butanamide is C[C@H](c1ccc(F)cc1)C(Cc1cc2cccnc2[nH]1)C(N)=O.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-2-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)butanamide?
The InChIKey is OTKQIEAZONZBBP-ZVDHGWRTSA-N. The full InChI is InChI=1S/C18H18FN3O/c1-11(12-4-6-14(19)7-5-12)16(17(20)23)10-15-9-13-3-2-8-21-18(13)22-15/h2-9,11,16H,10H2,1H3,(H2,20,23)(H,21,22)/t11-,16?/m1/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-2-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)butanamide?
(3S)-3-(4-fluorophenyl)-2-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)butanamide has a molecular weight of 311.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-2-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 153492875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).