5-(1,1-difluoroethyl)-N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-2-amine

C23H25F2N7S — CID 167583777

IUPAC5-(1,1-difluoroethyl)-N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-2-amine
SMILESCc1nnc(-c2ccc3c(n2)CC=C3c2nc(N[C@@H]3CC[C@@H](C)NC3)ncc2C(C)(F)F)s1
InChIInChI=1S/C23H25F2N7S/c1-12-4-5-14(10-26-12)28-22-27-11-17(23(3,24)25)20(30-22)16-7-8-18-15(16)6-9-19(29-18)21-32-31-13(2)33-21/h6-7,9,11-12,14,26H,4-5,8,10H2,1-3H3,(H,27,28,30)/t12-,14-/m1/s1
InChIKeyRWUSYQXAIWRMGC-TZMCWYRMSA-N
MW469.57 g/mol
LogP4.35
Rot. Bonds5

About 5-(1,1-difluoroethyl)-N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-2-amine

5-(1,1-difluoroethyl)-N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-2-amine (PubChem CID 167583777) has the molecular formula C23H25F2N7S and a molecular weight of 469.57 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-2-amine
PubChem CID167583777
Molecular FormulaC23H25F2N7S
Molecular Weight469.57 g/mol
Exact Mass469.19
IUPAC Name5-(1,1-difluoroethyl)-N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-2-amine
SMILESCc1nnc(-c2ccc3c(n2)CC=C3c2nc(N[C@@H]3CC[C@@H](C)NC3)ncc2C(C)(F)F)s1
InChIInChI=1S/C23H25F2N7S/c1-12-4-5-14(10-26-12)28-22-27-11-17(23(3,24)25)20(30-22)16-7-8-18-15(16)6-9-19(29-18)21-32-31-13(2)33-21/h6-7,9,11-12,14,26H,4-5,8,10H2,1-3H3,(H,27,28,30)/t12-,14-/m1/s1
InChIKeyRWUSYQXAIWRMGC-TZMCWYRMSA-N
XLogP4.35
TPSA88.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(1,1-difluoroethyl)-N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-2-amine?
The IUPAC name of 5-(1,1-difluoroethyl)-N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-2-amine (CID 167583777) is 5-(1,1-difluoroethyl)-N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-(1,1-difluoroethyl)-N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-2-amine?
The canonical SMILES for 5-(1,1-difluoroethyl)-N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-2-amine is Cc1nnc(-c2ccc3c(n2)CC=C3c2nc(N[C@@H]3CC[C@@H](C)NC3)ncc2C(C)(F)F)s1.
What is the InChIKey of 5-(1,1-difluoroethyl)-N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-2-amine?
The InChIKey is RWUSYQXAIWRMGC-TZMCWYRMSA-N. The full InChI is InChI=1S/C23H25F2N7S/c1-12-4-5-14(10-26-12)28-22-27-11-17(23(3,24)25)20(30-22)16-7-8-18-15(16)6-9-19(29-18)21-32-31-13(2)33-21/h6-7,9,11-12,14,26H,4-5,8,10H2,1-3H3,(H,27,28,30)/t12-,14-/m1/s1.
What are the key properties of 5-(1,1-difluoroethyl)-N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-2-amine?
5-(1,1-difluoroethyl)-N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-2-amine has a molecular weight of 469.57 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-7H-cyclopenta[b]pyridin-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 167583777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).