N-[5-[[(3aS,6aR)-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine

C30H35F2N7 — CID 142733294

IUPACN-[5-[[(3aS,6aR)-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine
SMILESCCN1C[C@@H]2CN(Cc3ccc(Nc4cc(-c5cc(F)c6nc(C)n(C(C)C)c6c5)c(F)cn4)nc3)C[C@@H]2C1
InChIInChI=1S/C30H35F2N7/c1-5-37-14-22-16-38(17-23(22)15-37)13-20-6-7-28(33-11-20)36-29-10-24(26(32)12-34-29)21-8-25(31)30-27(9-21)39(18(2)3)19(4)35-30/h6-12,18,22-23H,5,13-17H2,1-4H3,(H,33,34,36)/t22-,23+
InChIKeyCTJBDKFPONLLOI-ZRZAMGCNSA-N
MW531.66 g/mol
LogP5.79
Rot. Bonds7

About N-[5-[[(3aS,6aR)-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine

N-[5-[[(3aS,6aR)-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine (PubChem CID 142733294) has the molecular formula C30H35F2N7 and a molecular weight of 531.66 g/mol. Its IUPAC name is N-[5-[[(3aS,6aR)-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-[5-[[(3aS,6aR)-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine
PubChem CID142733294
Molecular FormulaC30H35F2N7
Molecular Weight531.66 g/mol
Exact Mass531.29
IUPAC NameN-[5-[[(3aS,6aR)-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine
SMILESCCN1C[C@@H]2CN(Cc3ccc(Nc4cc(-c5cc(F)c6nc(C)n(C(C)C)c6c5)c(F)cn4)nc3)C[C@@H]2C1
InChIInChI=1S/C30H35F2N7/c1-5-37-14-22-16-38(17-23(22)15-37)13-20-6-7-28(33-11-20)36-29-10-24(26(32)12-34-29)21-8-25(31)30-27(9-21)39(18(2)3)19(4)35-30/h6-12,18,22-23H,5,13-17H2,1-4H3,(H,33,34,36)/t22-,23+
InChIKeyCTJBDKFPONLLOI-ZRZAMGCNSA-N
XLogP5.79
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-[[(3aS,6aR)-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3aS,6aR)-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine?
The IUPAC name of N-[5-[[(3aS,6aR)-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine (CID 142733294) is N-[5-[[(3aS,6aR)-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine.
What is the SMILES notation for N-[5-[[(3aS,6aR)-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine?
The canonical SMILES for N-[5-[[(3aS,6aR)-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine is CCN1C[C@@H]2CN(Cc3ccc(Nc4cc(-c5cc(F)c6nc(C)n(C(C)C)c6c5)c(F)cn4)nc3)C[C@@H]2C1.
What is the InChIKey of N-[5-[[(3aS,6aR)-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine?
The InChIKey is CTJBDKFPONLLOI-ZRZAMGCNSA-N. The full InChI is InChI=1S/C30H35F2N7/c1-5-37-14-22-16-38(17-23(22)15-37)13-20-6-7-28(33-11-20)36-29-10-24(26(32)12-34-29)21-8-25(31)30-27(9-21)39(18(2)3)19(4)35-30/h6-12,18,22-23H,5,13-17H2,1-4H3,(H,33,34,36)/t22-,23+.
What are the key properties of N-[5-[[(3aS,6aR)-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine?
N-[5-[[(3aS,6aR)-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine has a molecular weight of 531.66 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(3aS,6aR)-2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine is sourced from PubChem (CID 142733294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).