N-[(2-chloro-6-fluorophenyl)methyl]-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxamide

C27H19ClFN5O3S — CID 118641752

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxamide
SMILESC=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4ccc(C(=O)NCc5c(F)cccc5Cl)s4)c3n2)c1
InChIInChI=1S/C27H19ClFN5O3S/c1-2-23(35)33-15-5-3-6-16(11-15)37-24-14-31-26-25(34-24)18(13-30-26)21-9-10-22(38-21)27(36)32-12-17-19(28)7-4-8-20(17)29/h2-11,13-14H,1,12H2,(H,30,31)(H,32,36)(H,33,35)
InChIKeyBPEWIAKLDBGTQJ-UHFFFAOYSA-N
MW548.00 g/mol
LogP6.33
Rot. Bonds8

About N-[(2-chloro-6-fluorophenyl)methyl]-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxamide

N-[(2-chloro-6-fluorophenyl)methyl]-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxamide (PubChem CID 118641752) has the molecular formula C27H19ClFN5O3S and a molecular weight of 548.00 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxamide
PubChem CID118641752
Molecular FormulaC27H19ClFN5O3S
Molecular Weight548.00 g/mol
Exact Mass547.09
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxamide
SMILESC=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4ccc(C(=O)NCc5c(F)cccc5Cl)s4)c3n2)c1
InChIInChI=1S/C27H19ClFN5O3S/c1-2-23(35)33-15-5-3-6-16(11-15)37-24-14-31-26-25(34-24)18(13-30-26)21-9-10-22(38-21)27(36)32-12-17-19(28)7-4-8-20(17)29/h2-11,13-14H,1,12H2,(H,30,31)(H,32,36)(H,33,35)
InChIKeyBPEWIAKLDBGTQJ-UHFFFAOYSA-N
XLogP6.33
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.00
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxamide (CID 118641752) is N-[(2-chloro-6-fluorophenyl)methyl]-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxamide is C=CC(=O)Nc1cccc(Oc2cnc3[nH]cc(-c4ccc(C(=O)NCc5c(F)cccc5Cl)s4)c3n2)c1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxamide?
The InChIKey is BPEWIAKLDBGTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN5O3S/c1-2-23(35)33-15-5-3-6-16(11-15)37-24-14-31-26-25(34-24)18(13-30-26)21-9-10-22(38-21)27(36)32-12-17-19(28)7-4-8-20(17)29/h2-11,13-14H,1,12H2,(H,30,31)(H,32,36)(H,33,35).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxamide?
N-[(2-chloro-6-fluorophenyl)methyl]-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxamide has a molecular weight of 548.00 g/mol, XLogP of 6.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-5-[2-[3-(prop-2-enoylamino)phenoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]thiophene-2-carboxamide is sourced from PubChem (CID 118641752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).