trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine

C20H19F3N8S — CID 139335763

IUPACtrans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine
SMILESCc1nsc(-c2ccc3c(-c4nc(N[C@H]5CCC[C@@H]5N)ncc4C(F)(F)F)c[nH]c3n2)n1
InChIInChI=1S/C20H19F3N8S/c1-9-27-18(32-31-9)15-6-5-10-11(7-25-17(10)28-15)16-12(20(21,22)23)8-26-19(30-16)29-14-4-2-3-13(14)24/h5-8,13-14H,2-4,24H2,1H3,(H,25,28)(H,26,29,30)/t13-,14-/m0/s1
InChIKeyPHILDJAUKQKXQQ-KBPBESRZSA-N
MW460.49 g/mol
LogP4.16
Rot. Bonds4

About trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine

trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine (PubChem CID 139335763) has the molecular formula C20H19F3N8S and a molecular weight of 460.49 g/mol. Its IUPAC name is trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine
PubChem CID139335763
Molecular FormulaC20H19F3N8S
Molecular Weight460.49 g/mol
Exact Mass460.14
IUPAC Nametrans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine
SMILESCc1nsc(-c2ccc3c(-c4nc(N[C@H]5CCC[C@@H]5N)ncc4C(F)(F)F)c[nH]c3n2)n1
InChIInChI=1S/C20H19F3N8S/c1-9-27-18(32-31-9)15-6-5-10-11(7-25-17(10)28-15)16-12(20(21,22)23)8-26-19(30-16)29-14-4-2-3-13(14)24/h5-8,13-14H,2-4,24H2,1H3,(H,25,28)(H,26,29,30)/t13-,14-/m0/s1
InChIKeyPHILDJAUKQKXQQ-KBPBESRZSA-N
XLogP4.16
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine (CID 139335763) is trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine is Cc1nsc(-c2ccc3c(-c4nc(N[C@H]5CCC[C@@H]5N)ncc4C(F)(F)F)c[nH]c3n2)n1.
What is the InChIKey of trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine?
The InChIKey is PHILDJAUKQKXQQ-KBPBESRZSA-N. The full InChI is InChI=1S/C20H19F3N8S/c1-9-27-18(32-31-9)15-6-5-10-11(7-25-17(10)28-15)16-12(20(21,22)23)8-26-19(30-16)29-14-4-2-3-13(14)24/h5-8,13-14H,2-4,24H2,1H3,(H,25,28)(H,26,29,30)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine?
trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine has a molecular weight of 460.49 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-N-[4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]cyclopentane-1,2-diamine is sourced from PubChem (CID 139335763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).