N-[2-[4-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,5-difluorophenyl]ethyl]-3-amino-6-methyl-7,7a-dihydrothieno[2,3-b]pyridine-2-carboxamide

C23H27F2N5OS — CID 167148271

IUPACN-[2-[4-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,5-difluorophenyl]ethyl]-3-amino-6-methyl-7,7a-dihydrothieno[2,3-b]pyridine-2-carboxamide
SMILESCC1=CC=C2C(N)=C(C(=O)NCCc3cc(F)c(N4C[C@@H]5CCN[C@@H]5C4)cc3F)SC2N1
InChIInChI=1S/C23H27F2N5OS/c1-12-2-3-15-20(26)21(32-23(15)29-12)22(31)28-7-4-13-8-17(25)19(9-16(13)24)30-10-14-5-6-27-18(14)11-30/h2-3,8-9,14,18,23,27,29H,4-7,10-11,26H2,1H3,(H,28,31)/t14-,18+,23?/m0/s1
InChIKeyDBKUXMDVZHEBSP-DTQCFODGSA-N
MW459.57 g/mol
LogP2.10
Rot. Bonds5

About N-[2-[4-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,5-difluorophenyl]ethyl]-3-amino-6-methyl-7,7a-dihydrothieno[2,3-b]pyridine-2-carboxamide

N-[2-[4-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,5-difluorophenyl]ethyl]-3-amino-6-methyl-7,7a-dihydrothieno[2,3-b]pyridine-2-carboxamide (PubChem CID 167148271) has the molecular formula C23H27F2N5OS and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[2-[4-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,5-difluorophenyl]ethyl]-3-amino-6-methyl-7,7a-dihydrothieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,5-difluorophenyl]ethyl]-3-amino-6-methyl-7,7a-dihydrothieno[2,3-b]pyridine-2-carboxamide
PubChem CID167148271
Molecular FormulaC23H27F2N5OS
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC NameN-[2-[4-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,5-difluorophenyl]ethyl]-3-amino-6-methyl-7,7a-dihydrothieno[2,3-b]pyridine-2-carboxamide
SMILESCC1=CC=C2C(N)=C(C(=O)NCCc3cc(F)c(N4C[C@@H]5CCN[C@@H]5C4)cc3F)SC2N1
InChIInChI=1S/C23H27F2N5OS/c1-12-2-3-15-20(26)21(32-23(15)29-12)22(31)28-7-4-13-8-17(25)19(9-16(13)24)30-10-14-5-6-27-18(14)11-30/h2-3,8-9,14,18,23,27,29H,4-7,10-11,26H2,1H3,(H,28,31)/t14-,18+,23?/m0/s1
InChIKeyDBKUXMDVZHEBSP-DTQCFODGSA-N
XLogP2.10
TPSA82.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[2-[4-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,5-difluorophenyl]ethyl]-3-amino-6-methyl-7,7a-dihydrothieno[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,5-difluorophenyl]ethyl]-3-amino-6-methyl-7,7a-dihydrothieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,5-difluorophenyl]ethyl]-3-amino-6-methyl-7,7a-dihydrothieno[2,3-b]pyridine-2-carboxamide (CID 167148271) is N-[2-[4-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,5-difluorophenyl]ethyl]-3-amino-6-methyl-7,7a-dihydrothieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,5-difluorophenyl]ethyl]-3-amino-6-methyl-7,7a-dihydrothieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,5-difluorophenyl]ethyl]-3-amino-6-methyl-7,7a-dihydrothieno[2,3-b]pyridine-2-carboxamide is CC1=CC=C2C(N)=C(C(=O)NCCc3cc(F)c(N4C[C@@H]5CCN[C@@H]5C4)cc3F)SC2N1.
What is the InChIKey of N-[2-[4-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,5-difluorophenyl]ethyl]-3-amino-6-methyl-7,7a-dihydrothieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is DBKUXMDVZHEBSP-DTQCFODGSA-N. The full InChI is InChI=1S/C23H27F2N5OS/c1-12-2-3-15-20(26)21(32-23(15)29-12)22(31)28-7-4-13-8-17(25)19(9-16(13)24)30-10-14-5-6-27-18(14)11-30/h2-3,8-9,14,18,23,27,29H,4-7,10-11,26H2,1H3,(H,28,31)/t14-,18+,23?/m0/s1.
What are the key properties of N-[2-[4-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,5-difluorophenyl]ethyl]-3-amino-6-methyl-7,7a-dihydrothieno[2,3-b]pyridine-2-carboxamide?
N-[2-[4-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,5-difluorophenyl]ethyl]-3-amino-6-methyl-7,7a-dihydrothieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 2.10, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2,5-difluorophenyl]ethyl]-3-amino-6-methyl-7,7a-dihydrothieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 167148271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).