tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate

C30H34FN5O3 — CID 59067873

About tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate (PubChem CID 59067873) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 59067873
• Molecular Formula: C30H34FN5O3
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.26
• IUPAC Name: tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1
• InChI: InChI=1S/C30H34FN5O3/c1-29(2,3)17-22(33-28(38)39-30(4,5)6)27(37)35-23-12-11-21-24(18-13-15-32-16-14-18)25(36-26(21)34-23)19-7-9-20(31)10-8-19/h7-16,22H,17H2,1-6H3,(H,33,38)(H2,34,35,36,37)/t22-/m0/s1
• InChIKey: MTKFIGYMELQCCK-QFIPXVFZSA-N
• XLogP: 6.70
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate (CID 59067873) is tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate is CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?

The InChIKey is MTKFIGYMELQCCK-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-29(2,3)17-22(33-28(38)39-30(4,5)6)27(37)35-23-12-11-21-24(18-13-15-32-16-14-18)25(36-26(21)34-23)19-7-9-20(31)10-8-19/h7-16,22H,17H2,1-6H3,(H,33,38)(H2,34,35,36,37)/t22-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate has a molecular weight of 531.63 g/mol, XLogP of 6.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 59067873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).