(3aS,8aS)-N-(cyclopropylmethyl)-5-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;tris(2,2,2-trifluoroacetic acid)

C29H33F9N6O7 — CID 171685932

IUPAC(3aS,8aS)-N-(cyclopropylmethyl)-5-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(NCC1CC1)[C@@]12CCCN(Cc3ccccn3)C[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N6O.3C2HF3O2/c30-21(27-13-18-6-7-18)23-8-3-12-28(16-20-5-1-2-9-24-20)14-19(23)15-29(17-23)22-25-10-4-11-26-22;3*3-2(4,5)1(6)7/h1-2,4-5,9-11,18-19H,3,6-8,12-17H2,(H,27,30);3*(H,6,7)/t19-,23+;;;/m0.../s1
InChIKeySVVVSHNVBGCHHF-LWLMTPJXSA-N
MW748.60 g/mol
LogP4.02
Rot. Bonds6

About (3aS,8aS)-N-(cyclopropylmethyl)-5-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;tris(2,2,2-trifluoroacetic acid)

(3aS,8aS)-N-(cyclopropylmethyl)-5-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 171685932) has the molecular formula C29H33F9N6O7 and a molecular weight of 748.60 g/mol. Its IUPAC name is (3aS,8aS)-N-(cyclopropylmethyl)-5-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,8aS)-N-(cyclopropylmethyl)-5-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID171685932
Molecular FormulaC29H33F9N6O7
Molecular Weight748.60 g/mol
Exact Mass748.23
IUPAC Name(3aS,8aS)-N-(cyclopropylmethyl)-5-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(NCC1CC1)[C@@]12CCCN(Cc3ccccn3)C[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N6O.3C2HF3O2/c30-21(27-13-18-6-7-18)23-8-3-12-28(16-20-5-1-2-9-24-20)14-19(23)15-29(17-23)22-25-10-4-11-26-22;3*3-2(4,5)1(6)7/h1-2,4-5,9-11,18-19H,3,6-8,12-17H2,(H,27,30);3*(H,6,7)/t19-,23+;;;/m0.../s1
InChIKeySVVVSHNVBGCHHF-LWLMTPJXSA-N
XLogP4.02
TPSA186.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.60
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3aS,8aS)-N-(cyclopropylmethyl)-5-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(3aS,8aR)-N-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155829913
(3aS,8aS)-N-(cyclopropylmethyl)-2,5-di(pyrimidin-2-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 171673150
(3aR,8aS)-N-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
CID 171672787
(3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 127022052
(3aS,8aR)-5-[(5-methylfuran-2-yl)methyl]-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 127021434
(3aS,8aS)-N-(cyclopropylmethyl)-5-(1H-pyrazol-4-ylmethyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;formic acid
CID 171673112
(3aR,8aR)-N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97378895
(3aR,8aR)-N-(cyclopropylmethyl)-5-propylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97378900
2-(pyridin-2-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171673288
(3aS,6aR)-2-(pyridin-2-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155826948
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125
2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155836746

Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-N-(cyclopropylmethyl)-5-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,8aS)-N-(cyclopropylmethyl)-5-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 171685932) is (3aS,8aS)-N-(cyclopropylmethyl)-5-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,8aS)-N-(cyclopropylmethyl)-5-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,8aS)-N-(cyclopropylmethyl)-5-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;tris(2,2,2-trifluoroacetic acid) is O=C(NCC1CC1)[C@@]12CCCN(Cc3ccccn3)C[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,8aS)-N-(cyclopropylmethyl)-5-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is SVVVSHNVBGCHHF-LWLMTPJXSA-N. The full InChI is InChI=1S/C23H30N6O.3C2HF3O2/c30-21(27-13-18-6-7-18)23-8-3-12-28(16-20-5-1-2-9-24-20)14-19(23)15-29(17-23)22-25-10-4-11-26-22;3*3-2(4,5)1(6)7/h1-2,4-5,9-11,18-19H,3,6-8,12-17H2,(H,27,30);3*(H,6,7)/t19-,23+;;;/m0.../s1.
What are the key properties of (3aS,8aS)-N-(cyclopropylmethyl)-5-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;tris(2,2,2-trifluoroacetic acid)?
(3aS,8aS)-N-(cyclopropylmethyl)-5-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 748.60 g/mol, XLogP of 4.02, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-N-(cyclopropylmethyl)-5-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171685932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).