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

C24H29F2N5O3 — CID 126552904

IUPACN-(2,6-difluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCC[C@H](NC)C(=O)NC(C(=O)N1c2ncccc2CC1C(=O)Nc1c(F)cccc1F)C(C)C
InChIInChI=1S/C24H29F2N5O3/c1-5-17(27-4)22(32)29-19(13(2)3)24(34)31-18(12-14-8-7-11-28-21(14)31)23(33)30-20-15(25)9-6-10-16(20)26/h6-11,13,17-19,27H,5,12H2,1-4H3,(H,29,32)(H,30,33)/t17-,18?,19?/m0/s1
InChIKeyOTCQRIJFXKMIJG-VIQWUECVSA-N
MW473.52 g/mol
LogP2.39
Rot. Bonds8

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

N-(2,6-difluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 126552904) has the molecular formula C24H29F2N5O3 and a molecular weight of 473.52 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID126552904
Molecular FormulaC24H29F2N5O3
Molecular Weight473.52 g/mol
Exact Mass473.22
IUPAC NameN-(2,6-difluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCC[C@H](NC)C(=O)NC(C(=O)N1c2ncccc2CC1C(=O)Nc1c(F)cccc1F)C(C)C
InChIInChI=1S/C24H29F2N5O3/c1-5-17(27-4)22(32)29-19(13(2)3)24(34)31-18(12-14-8-7-11-28-21(14)31)23(33)30-20-15(25)9-6-10-16(20)26/h6-11,13,17-19,27H,5,12H2,1-4H3,(H,29,32)(H,30,33)/t17-,18?,19?/m0/s1
InChIKeyOTCQRIJFXKMIJG-VIQWUECVSA-N
XLogP2.39
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-(2,6-difluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (CID 126552904) is N-(2,6-difluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-(2,6-difluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is CC[C@H](NC)C(=O)NC(C(=O)N1c2ncccc2CC1C(=O)Nc1c(F)cccc1F)C(C)C.
What is the InChIKey of N-(2,6-difluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is OTCQRIJFXKMIJG-VIQWUECVSA-N. The full InChI is InChI=1S/C24H29F2N5O3/c1-5-17(27-4)22(32)29-19(13(2)3)24(34)31-18(12-14-8-7-11-28-21(14)31)23(33)30-20-15(25)9-6-10-16(20)26/h6-11,13,17-19,27H,5,12H2,1-4H3,(H,29,32)(H,30,33)/t17-,18?,19?/m0/s1.
What are the key properties of N-(2,6-difluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
N-(2,6-difluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 473.52 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 126552904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).