trans-(2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine

C18H23F3N4 — CID 70875648

IUPACtrans-(2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
SMILESCc1[nH]nc2c1CN([C@H]1CC[C@H](C3CC(F)=C(F)C=C3F)C(N)C1)C2
InChIInChI=1S/C18H23F3N4/c1-9-13-7-25(8-18(13)24-23-9)10-2-3-11(17(22)4-10)12-5-15(20)16(21)6-14(12)19/h6,10-12,17H,2-5,7-8,22H2,1H3,(H,23,24)/t10-,11+,12?,17?/m0/s1
InChIKeyMBXJYXMDKBBSIO-KLVDIUJHSA-N
MW352.40 g/mol
LogP3.55
Rot. Bonds2

About trans-(2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine

trans-(2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine (PubChem CID 70875648) has the molecular formula C18H23F3N4 and a molecular weight of 352.40 g/mol. Its IUPAC name is trans-(2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
PubChem CID70875648
Molecular FormulaC18H23F3N4
Molecular Weight352.40 g/mol
Exact Mass352.19
IUPAC Nametrans-(2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
SMILESCc1[nH]nc2c1CN([C@H]1CC[C@H](C3CC(F)=C(F)C=C3F)C(N)C1)C2
InChIInChI=1S/C18H23F3N4/c1-9-13-7-25(8-18(13)24-23-9)10-2-3-11(17(22)4-10)12-5-15(20)16(21)6-14(12)19/h6,10-12,17H,2-5,7-8,22H2,1H3,(H,23,24)/t10-,11+,12?,17?/m0/s1
InChIKeyMBXJYXMDKBBSIO-KLVDIUJHSA-N
XLogP3.55
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
The IUPAC name of trans-(2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine (CID 70875648) is trans-(2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine.
What is the SMILES notation for trans-(2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
The canonical SMILES for trans-(2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine is Cc1[nH]nc2c1CN([C@H]1CC[C@H](C3CC(F)=C(F)C=C3F)C(N)C1)C2.
What is the InChIKey of trans-(2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
The InChIKey is MBXJYXMDKBBSIO-KLVDIUJHSA-N. The full InChI is InChI=1S/C18H23F3N4/c1-9-13-7-25(8-18(13)24-23-9)10-2-3-11(17(22)4-10)12-5-15(20)16(21)6-14(12)19/h6,10-12,17H,2-5,7-8,22H2,1H3,(H,23,24)/t10-,11+,12?,17?/m0/s1.
What are the key properties of trans-(2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
trans-(2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine has a molecular weight of 352.40 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)cyclohexan-1-amine is sourced from PubChem (CID 70875648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).