KRDZCBXRRGTCKF-XJRUIICQSA-N

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

C₃₁H₃₇F₂N₁₁O₃ — CID 159216727

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

IUPAC2,2-difluoroethylcarbamic acid;12-[(1S,2R,4S)-2-ethyl-4-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

SMILESCC[C@@H]1C[C@H](O[C@H]2C[C@@H](CC)[C@@H](c3nnc4cnc5[nH]ccc5n34)C2)C[C@@H]1c1nnc2cnc3[nH]ccc3n12.O=C(O)NCC(F)F

InChIInChI=1S/C28H32N10O.C3H5F2NO2/c1-3-15-9-17(11-19(15)27-35-33-23-13-31-25-21(37(23)27)5-7-29-25)39-18-10-16(4-2)20(12-18)28-36-34-24-14-32-26-22(38(24)28)6-8-30-26;4-2(5)1-6-3(7)8/h5-8,13-20,29-30H,3-4,9-12H2,1-2H3;2,6H,1H2,(H,7,8)/t15-,16-,17+,18+,19+,20+;/m1./s1

InChIKeyKRDZCBXRRGTCKF-XJRUIICQSA-N

MW649.71 g/mol

LogP5.30

Rot. Bonds8

About KRDZCBXRRGTCKF-XJRUIICQSA-N

KRDZCBXRRGTCKF-XJRUIICQSA-N (PubChem CID 159216727) has the molecular formula C₃₁H₃₇F₂N₁₁O₃ and a molecular weight of 649.71 g/mol. Its IUPAC name is 2,2-difluoroethylcarbamic acid;12-[(1S,2R,4S)-2-ethyl-4-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name	KRDZCBXRRGTCKF-XJRUIICQSA-N
PubChem CID	159216727
Molecular Formula	C₃₁H₃₇F₂N₁₁O₃
Molecular Weight	649.71 g/mol
Exact Mass	649.30
IUPAC Name	2,2-difluoroethylcarbamic acid;12-[(1S,2R,4S)-2-ethyl-4-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILES	CC[C@@H]1C[C@H](O[C@H]2C[C@@H](CC)[C@@H](c3nnc4cnc5[nH]ccc5n34)C2)C[C@@H]1c1nnc2cnc3[nH]ccc3n12.O=C(O)NCC(F)F
InChI	InChI=1S/C28H32N10O.C3H5F2NO2/c1-3-15-9-17(11-19(15)27-35-33-23-13-31-25-21(37(23)27)5-7-29-25)39-18-10-16(4-2)20(12-18)28-36-34-24-14-32-26-22(38(24)28)6-8-30-26;4-2(5)1-6-3(7)8/h5-8,13-20,29-30H,3-4,9-12H2,1-2H3;2,6H,1H2,(H,7,8)/t15-,16-,17+,18+,19+,20+;/m1./s1
InChIKey	KRDZCBXRRGTCKF-XJRUIICQSA-N
XLogP	5.30
TPSA	176.30 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.71
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of KRDZCBXRRGTCKF-XJRUIICQSA-N?

The IUPAC name of KRDZCBXRRGTCKF-XJRUIICQSA-N (CID 159216727) is 2,2-difluoroethylcarbamic acid;12-[(1S,2R,4S)-2-ethyl-4-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

What is the SMILES notation for KRDZCBXRRGTCKF-XJRUIICQSA-N?

The canonical SMILES for KRDZCBXRRGTCKF-XJRUIICQSA-N is CC[C@@H]1C[C@H](O[C@H]2C[C@@H](CC)[C@@H](c3nnc4cnc5[nH]ccc5n34)C2)C[C@@H]1c1nnc2cnc3[nH]ccc3n12.O=C(O)NCC(F)F.

What is the InChIKey of KRDZCBXRRGTCKF-XJRUIICQSA-N?

The InChIKey is KRDZCBXRRGTCKF-XJRUIICQSA-N. The full InChI is InChI=1S/C28H32N10O.C3H5F2NO2/c1-3-15-9-17(11-19(15)27-35-33-23-13-31-25-21(37(23)27)5-7-29-25)39-18-10-16(4-2)20(12-18)28-36-34-24-14-32-26-22(38(24)28)6-8-30-26;4-2(5)1-6-3(7)8/h5-8,13-20,29-30H,3-4,9-12H2,1-2H3;2,6H,1H2,(H,7,8)/t15-,16-,17+,18+,19+,20+;/m1./s1.

What are the key properties of KRDZCBXRRGTCKF-XJRUIICQSA-N?

KRDZCBXRRGTCKF-XJRUIICQSA-N has a molecular weight of 649.71 g/mol, XLogP of 5.30, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for KRDZCBXRRGTCKF-XJRUIICQSA-N is sourced from PubChem (CID 159216727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 159216727 — identifiers, structure, computed properties (public domain)

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