(2S)-N-(2,6-difluorophenyl)-1-[(2S)-2-[[(2S)-2-(ethylamino)butanoyl]amino]-3-methylbutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

C25H31F2N5O3 — CID 118400328

IUPAC(2S)-N-(2,6-difluorophenyl)-1-[(2S)-2-[[(2S)-2-(ethylamino)butanoyl]amino]-3-methylbutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCCN[C@@H](CC)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)C
InChIInChI=1S/C25H31F2N5O3/c1-5-18(28-6-2)23(33)30-20(14(3)4)25(35)32-19(13-15-9-8-12-29-22(15)32)24(34)31-21-16(26)10-7-11-17(21)27/h7-12,14,18-20,28H,5-6,13H2,1-4H3,(H,30,33)(H,31,34)/t18-,19-,20-/m0/s1
InChIKeyJWEKZUBJCWQJAR-UFYCRDLUSA-N
MW487.55 g/mol
LogP2.79
Rot. Bonds9

About (2S)-N-(2,6-difluorophenyl)-1-[(2S)-2-[[(2S)-2-(ethylamino)butanoyl]amino]-3-methylbutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

(2S)-N-(2,6-difluorophenyl)-1-[(2S)-2-[[(2S)-2-(ethylamino)butanoyl]amino]-3-methylbutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 118400328) has the molecular formula C25H31F2N5O3 and a molecular weight of 487.55 g/mol. Its IUPAC name is (2S)-N-(2,6-difluorophenyl)-1-[(2S)-2-[[(2S)-2-(ethylamino)butanoyl]amino]-3-methylbutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2,6-difluorophenyl)-1-[(2S)-2-[[(2S)-2-(ethylamino)butanoyl]amino]-3-methylbutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID118400328
Molecular FormulaC25H31F2N5O3
Molecular Weight487.55 g/mol
Exact Mass487.24
IUPAC Name(2S)-N-(2,6-difluorophenyl)-1-[(2S)-2-[[(2S)-2-(ethylamino)butanoyl]amino]-3-methylbutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCCN[C@@H](CC)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)C
InChIInChI=1S/C25H31F2N5O3/c1-5-18(28-6-2)23(33)30-20(14(3)4)25(35)32-19(13-15-9-8-12-29-22(15)32)24(34)31-21-16(26)10-7-11-17(21)27/h7-12,14,18-20,28H,5-6,13H2,1-4H3,(H,30,33)(H,31,34)/t18-,19-,20-/m0/s1
InChIKeyJWEKZUBJCWQJAR-UFYCRDLUSA-N
XLogP2.79
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-(2,6-difluorophenyl)-1-[(2S)-2-[[(2S)-2-(ethylamino)butanoyl]amino]-3-methylbutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,6-difluorophenyl)-1-[(2S)-2-[[(2S)-2-(ethylamino)butanoyl]amino]-3-methylbutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of (2S)-N-(2,6-difluorophenyl)-1-[(2S)-2-[[(2S)-2-(ethylamino)butanoyl]amino]-3-methylbutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (CID 118400328) is (2S)-N-(2,6-difluorophenyl)-1-[(2S)-2-[[(2S)-2-(ethylamino)butanoyl]amino]-3-methylbutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2,6-difluorophenyl)-1-[(2S)-2-[[(2S)-2-(ethylamino)butanoyl]amino]-3-methylbutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for (2S)-N-(2,6-difluorophenyl)-1-[(2S)-2-[[(2S)-2-(ethylamino)butanoyl]amino]-3-methylbutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is CCN[C@@H](CC)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)C.
What is the InChIKey of (2S)-N-(2,6-difluorophenyl)-1-[(2S)-2-[[(2S)-2-(ethylamino)butanoyl]amino]-3-methylbutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is JWEKZUBJCWQJAR-UFYCRDLUSA-N. The full InChI is InChI=1S/C25H31F2N5O3/c1-5-18(28-6-2)23(33)30-20(14(3)4)25(35)32-19(13-15-9-8-12-29-22(15)32)24(34)31-21-16(26)10-7-11-17(21)27/h7-12,14,18-20,28H,5-6,13H2,1-4H3,(H,30,33)(H,31,34)/t18-,19-,20-/m0/s1.
What are the key properties of (2S)-N-(2,6-difluorophenyl)-1-[(2S)-2-[[(2S)-2-(ethylamino)butanoyl]amino]-3-methylbutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
(2S)-N-(2,6-difluorophenyl)-1-[(2S)-2-[[(2S)-2-(ethylamino)butanoyl]amino]-3-methylbutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 487.55 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,6-difluorophenyl)-1-[(2S)-2-[[(2S)-2-(ethylamino)butanoyl]amino]-3-methylbutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 118400328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).