(2S)-2-[1-[(2Z,4Z)-5-amino-2-(fluoroamino)penta-2,4-dienyl]-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C27H32ClFN4O3 — CID 146222969

IUPAC(2S)-2-[1-[(2Z,4Z)-5-amino-2-(fluoroamino)penta-2,4-dienyl]-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2C/C(=C/C=C\N)NF)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H32ClFN4O3/c1-15-17(3)33(14-20(32-29)8-7-13-30)25-21(15)23(18-9-11-19(28)12-10-18)22(16(2)31-25)24(26(34)35)36-27(4,5)6/h7-13,24,32H,14,30H2,1-6H3,(H,34,35)/b13-7-,20-8-/t24-/m0/s1
InChIKeyDVAAEVXUKOUZPL-LWBGEIRZSA-N
MW515.03 g/mol
LogP6.05
Rot. Bonds8

About (2S)-2-[1-[(2Z,4Z)-5-amino-2-(fluoroamino)penta-2,4-dienyl]-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1-[(2Z,4Z)-5-amino-2-(fluoroamino)penta-2,4-dienyl]-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146222969) has the molecular formula C27H32ClFN4O3 and a molecular weight of 515.03 g/mol. Its IUPAC name is (2S)-2-[1-[(2Z,4Z)-5-amino-2-(fluoroamino)penta-2,4-dienyl]-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1-[(2Z,4Z)-5-amino-2-(fluoroamino)penta-2,4-dienyl]-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID146222969
Molecular FormulaC27H32ClFN4O3
Molecular Weight515.03 g/mol
Exact Mass514.21
IUPAC Name(2S)-2-[1-[(2Z,4Z)-5-amino-2-(fluoroamino)penta-2,4-dienyl]-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2C/C(=C/C=C\N)NF)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H32ClFN4O3/c1-15-17(3)33(14-20(32-29)8-7-13-30)25-21(15)23(18-9-11-19(28)12-10-18)22(16(2)31-25)24(26(34)35)36-27(4,5)6/h7-13,24,32H,14,30H2,1-6H3,(H,34,35)/b13-7-,20-8-/t24-/m0/s1
InChIKeyDVAAEVXUKOUZPL-LWBGEIRZSA-N
XLogP6.05
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.03
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-2-[1-[(2Z,4Z)-5-amino-2-(fluoroamino)penta-2,4-dienyl]-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(2Z,4Z)-5-amino-2-(fluoroamino)penta-2,4-dienyl]-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[1-[(2Z,4Z)-5-amino-2-(fluoroamino)penta-2,4-dienyl]-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146222969) is (2S)-2-[1-[(2Z,4Z)-5-amino-2-(fluoroamino)penta-2,4-dienyl]-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[1-[(2Z,4Z)-5-amino-2-(fluoroamino)penta-2,4-dienyl]-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[1-[(2Z,4Z)-5-amino-2-(fluoroamino)penta-2,4-dienyl]-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(C)c(C)n2C/C(=C/C=C\N)NF)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[1-[(2Z,4Z)-5-amino-2-(fluoroamino)penta-2,4-dienyl]-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DVAAEVXUKOUZPL-LWBGEIRZSA-N. The full InChI is InChI=1S/C27H32ClFN4O3/c1-15-17(3)33(14-20(32-29)8-7-13-30)25-21(15)23(18-9-11-19(28)12-10-18)22(16(2)31-25)24(26(34)35)36-27(4,5)6/h7-13,24,32H,14,30H2,1-6H3,(H,34,35)/b13-7-,20-8-/t24-/m0/s1.
What are the key properties of (2S)-2-[1-[(2Z,4Z)-5-amino-2-(fluoroamino)penta-2,4-dienyl]-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[1-[(2Z,4Z)-5-amino-2-(fluoroamino)penta-2,4-dienyl]-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 515.03 g/mol, XLogP of 6.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[(2Z,4Z)-5-amino-2-(fluoroamino)penta-2,4-dienyl]-4-(4-chlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146222969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).