cis-(1R,3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]cyclopentane-1-carboxylic acid

C20H25FN4O2 — CID 144999671

IUPACcis-(1R,3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
SMILESCC1(C)CCc2c(-c3cc(F)nc(N[C@H]4CC[C@@H](C(=O)O)C4)c3)n[nH]c2C1
InChIInChI=1S/C20H25FN4O2/c1-20(2)6-5-14-15(10-20)24-25-18(14)12-8-16(21)23-17(9-12)22-13-4-3-11(7-13)19(26)27/h8-9,11,13H,3-7,10H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)/t11-,13+/m1/s1
InChIKeyZMRAYDNXBYDISL-YPMHNXCESA-N
MW372.44 g/mol
LogP3.79
Rot. Bonds4

About cis-(1R,3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 144999671) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
PubChem CID144999671
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC Namecis-(1R,3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
SMILESCC1(C)CCc2c(-c3cc(F)nc(N[C@H]4CC[C@@H](C(=O)O)C4)c3)n[nH]c2C1
InChIInChI=1S/C20H25FN4O2/c1-20(2)6-5-14-15(10-20)24-25-18(14)12-8-16(21)23-17(9-12)22-13-4-3-11(7-13)19(26)27/h8-9,11,13H,3-7,10H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)/t11-,13+/m1/s1
InChIKeyZMRAYDNXBYDISL-YPMHNXCESA-N
XLogP3.79
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]cyclopentane-1-carboxylic acid (CID 144999671) is cis-(1R,3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]cyclopentane-1-carboxylic acid is CC1(C)CCc2c(-c3cc(F)nc(N[C@H]4CC[C@@H](C(=O)O)C4)c3)n[nH]c2C1.
What is the InChIKey of cis-(1R,3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is ZMRAYDNXBYDISL-YPMHNXCESA-N. The full InChI is InChI=1S/C20H25FN4O2/c1-20(2)6-5-14-15(10-20)24-25-18(14)12-8-16(21)23-17(9-12)22-13-4-3-11(7-13)19(26)27/h8-9,11,13H,3-7,10H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)/t11-,13+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 372.44 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 144999671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).