[(1S,3S)-3-[4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate

C20H22F3N5O3S — CID 88588824

IUPAC[(1S,3S)-3-[4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1CC[C@H](n2ccc3c(NCc4ccc(C(F)(F)F)cc4)ncnc32)C1
InChIInChI=1S/C20H22F3N5O3S/c21-20(22,23)15-4-1-13(2-5-15)10-25-18-17-7-8-28(19(17)27-12-26-18)16-6-3-14(9-16)11-31-32(24,29)30/h1-2,4-5,7-8,12,14,16H,3,6,9-11H2,(H2,24,29,30)(H,25,26,27)/t14-,16-/m0/s1
InChIKeyBMDRZDNJEZTCIP-HOCLYGCPSA-N
MW469.49 g/mol
LogP3.62
Rot. Bonds7

About [(1S,3S)-3-[4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate

[(1S,3S)-3-[4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate (PubChem CID 88588824) has the molecular formula C20H22F3N5O3S and a molecular weight of 469.49 g/mol. Its IUPAC name is [(1S,3S)-3-[4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,3S)-3-[4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
PubChem CID88588824
Molecular FormulaC20H22F3N5O3S
Molecular Weight469.49 g/mol
Exact Mass469.14
IUPAC Name[(1S,3S)-3-[4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1CC[C@H](n2ccc3c(NCc4ccc(C(F)(F)F)cc4)ncnc32)C1
InChIInChI=1S/C20H22F3N5O3S/c21-20(22,23)15-4-1-13(2-5-15)10-25-18-17-7-8-28(19(17)27-12-26-18)16-6-3-14(9-16)11-31-32(24,29)30/h1-2,4-5,7-8,12,14,16H,3,6,9-11H2,(H2,24,29,30)(H,25,26,27)/t14-,16-/m0/s1
InChIKeyBMDRZDNJEZTCIP-HOCLYGCPSA-N
XLogP3.62
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-[4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,3S)-3-[4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate (CID 88588824) is [(1S,3S)-3-[4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,3S)-3-[4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,3S)-3-[4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1CC[C@H](n2ccc3c(NCc4ccc(C(F)(F)F)cc4)ncnc32)C1.
What is the InChIKey of [(1S,3S)-3-[4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate?
The InChIKey is BMDRZDNJEZTCIP-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H22F3N5O3S/c21-20(22,23)15-4-1-13(2-5-15)10-25-18-17-7-8-28(19(17)27-12-26-18)16-6-3-14(9-16)11-31-32(24,29)30/h1-2,4-5,7-8,12,14,16H,3,6,9-11H2,(H2,24,29,30)(H,25,26,27)/t14-,16-/m0/s1.
What are the key properties of [(1S,3S)-3-[4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate?
[(1S,3S)-3-[4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate has a molecular weight of 469.49 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-[4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 88588824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).