LTCKRBVURXYRCH-PMACEKPBSA-N

Name: LTCKRBVURXYRCH-PMACEKPBSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₇H₂₈ClF₂N₇O₅ — CID 118531651

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACtert-butyl (3S,4S)-4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-hydroxypiperidine-1-carboxylate

SMILESCC(C)(C)OC(=O)N1CC[C@H](n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)[C@@H](O)C1

InChIInChI=1S/C27H28ClF2N7O5/c1-27(2,3)42-26(40)35-10-7-19(20(38)14-35)37-13-18(33-24(39)17-12-32-36-9-4-8-31-23(17)36)22(34-37)16-11-15(28)5-6-21(16)41-25(29)30/h4-6,8-9,11-13,19-20,25,38H,7,10,14H2,1-3H3,(H,33,39)/t19-,20-/m0/s1

InChIKeyLTCKRBVURXYRCH-PMACEKPBSA-N

MW604.01 g/mol

LogP4.64

Rot. Bonds6

About LTCKRBVURXYRCH-PMACEKPBSA-N

LTCKRBVURXYRCH-PMACEKPBSA-N (PubChem CID 118531651) has the molecular formula C₂₇H₂₈ClF₂N₇O₅ and a molecular weight of 604.01 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name	LTCKRBVURXYRCH-PMACEKPBSA-N
PubChem CID	118531651
Molecular Formula	C₂₇H₂₈ClF₂N₇O₅
Molecular Weight	604.01 g/mol
Exact Mass	603.18
IUPAC Name	tert-butyl (3S,4S)-4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-hydroxypiperidine-1-carboxylate
SMILES	CC(C)(C)OC(=O)N1CC[C@H](n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)[C@@H](O)C1
InChI	InChI=1S/C27H28ClF2N7O5/c1-27(2,3)42-26(40)35-10-7-19(20(38)14-35)37-13-18(33-24(39)17-12-32-36-9-4-8-31-23(17)36)22(34-37)16-11-15(28)5-6-21(16)41-25(29)30/h4-6,8-9,11-13,19-20,25,38H,7,10,14H2,1-3H3,(H,33,39)/t19-,20-/m0/s1
InChIKey	LTCKRBVURXYRCH-PMACEKPBSA-N
XLogP	4.64
TPSA	136.11 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.01
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of LTCKRBVURXYRCH-PMACEKPBSA-N?

The IUPAC name of LTCKRBVURXYRCH-PMACEKPBSA-N (CID 118531651) is tert-butyl (3S,4S)-4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for LTCKRBVURXYRCH-PMACEKPBSA-N?

The canonical SMILES for LTCKRBVURXYRCH-PMACEKPBSA-N is CC(C)(C)OC(=O)N1CC[C@H](n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)[C@@H](O)C1.

What is the InChIKey of LTCKRBVURXYRCH-PMACEKPBSA-N?

The InChIKey is LTCKRBVURXYRCH-PMACEKPBSA-N. The full InChI is InChI=1S/C27H28ClF2N7O5/c1-27(2,3)42-26(40)35-10-7-19(20(38)14-35)37-13-18(33-24(39)17-12-32-36-9-4-8-31-23(17)36)22(34-37)16-11-15(28)5-6-21(16)41-25(29)30/h4-6,8-9,11-13,19-20,25,38H,7,10,14H2,1-3H3,(H,33,39)/t19-,20-/m0/s1.

What are the key properties of LTCKRBVURXYRCH-PMACEKPBSA-N?

LTCKRBVURXYRCH-PMACEKPBSA-N has a molecular weight of 604.01 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for LTCKRBVURXYRCH-PMACEKPBSA-N is sourced from PubChem (CID 118531651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118531651 — identifiers, structure, computed properties (public domain)

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