4-O-tert-butyl 1-O-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2-propan-2-ylbutanedioate

C34H45ClN6O7S — CID 58029436

IUPAC4-O-tert-butyl 1-O-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2-propan-2-ylbutanedioate
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C)C1
InChIInChI=1S/C34H45ClN6O7S/c1-20(2)24(15-30(42)48-34(4,5)6)33(44)47-23-18-39(19-23)31-21(3)17-41-29(36-31)16-27(37-41)28-10-8-9-13-40(28)32(43)25-14-22(35)11-12-26(25)38-49(7,45)46/h11-12,14,16-17,20,23-24,28,38H,8-10,13,15,18-19H2,1-7H3/t24-,28-/m0/s1
InChIKeyZFCFISFGZBTDDK-CUBQBAPOSA-N
MW717.29 g/mol
LogP5.17
Rot. Bonds10

About 4-O-tert-butyl 1-O-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2-propan-2-ylbutanedioate

4-O-tert-butyl 1-O-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2-propan-2-ylbutanedioate (PubChem CID 58029436) has the molecular formula C34H45ClN6O7S and a molecular weight of 717.29 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2-propan-2-ylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2-propan-2-ylbutanedioate
PubChem CID58029436
Molecular FormulaC34H45ClN6O7S
Molecular Weight717.29 g/mol
Exact Mass716.28
IUPAC Name4-O-tert-butyl 1-O-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2-propan-2-ylbutanedioate
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C)C1
InChIInChI=1S/C34H45ClN6O7S/c1-20(2)24(15-30(42)48-34(4,5)6)33(44)47-23-18-39(19-23)31-21(3)17-41-29(36-31)16-27(37-41)28-10-8-9-13-40(28)32(43)25-14-22(35)11-12-26(25)38-49(7,45)46/h11-12,14,16-17,20,23-24,28,38H,8-10,13,15,18-19H2,1-7H3/t24-,28-/m0/s1
InChIKeyZFCFISFGZBTDDK-CUBQBAPOSA-N
XLogP5.17
TPSA152.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.29
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-O-tert-butyl 1-O-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2-propan-2-ylbutanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2-propan-2-ylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2-propan-2-ylbutanedioate (CID 58029436) is 4-O-tert-butyl 1-O-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2-propan-2-ylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2-propan-2-ylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2-propan-2-ylbutanedioate is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)C)C1.
What is the InChIKey of 4-O-tert-butyl 1-O-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2-propan-2-ylbutanedioate?
The InChIKey is ZFCFISFGZBTDDK-CUBQBAPOSA-N. The full InChI is InChI=1S/C34H45ClN6O7S/c1-20(2)24(15-30(42)48-34(4,5)6)33(44)47-23-18-39(19-23)31-21(3)17-41-29(36-31)16-27(37-41)28-10-8-9-13-40(28)32(43)25-14-22(35)11-12-26(25)38-49(7,45)46/h11-12,14,16-17,20,23-24,28,38H,8-10,13,15,18-19H2,1-7H3/t24-,28-/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2-propan-2-ylbutanedioate?
4-O-tert-butyl 1-O-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2-propan-2-ylbutanedioate has a molecular weight of 717.29 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2-propan-2-ylbutanedioate is sourced from PubChem (CID 58029436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).