tert-butyl N-[(1S,3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate

C27H35N5O3 — CID 66547765

IUPACtert-butyl N-[(1S,3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(C)CC[C@@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)C1(C)C
InChIInChI=1S/C27H35N5O3/c1-25(2,3)35-24(34)31-27(6)13-12-21(26(27,4)5)30-22-19(23(28)33)15-29-32-16-18(14-20(22)32)17-10-8-7-9-11-17/h7-11,14-16,21,30H,12-13H2,1-6H3,(H2,28,33)(H,31,34)/t21-,27+/m1/s1
InChIKeyHBHHRSDGADFYGP-ZBLYBZFDSA-N
MW477.61 g/mol
LogP4.98
Rot. Bonds5

About tert-butyl N-[(1S,3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate

tert-butyl N-[(1S,3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate (PubChem CID 66547765) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate
PubChem CID66547765
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Nametert-butyl N-[(1S,3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(C)CC[C@@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)C1(C)C
InChIInChI=1S/C27H35N5O3/c1-25(2,3)35-24(34)31-27(6)13-12-21(26(27,4)5)30-22-19(23(28)33)15-29-32-16-18(14-20(22)32)17-10-8-7-9-11-17/h7-11,14-16,21,30H,12-13H2,1-6H3,(H2,28,33)(H,31,34)/t21-,27+/m1/s1
InChIKeyHBHHRSDGADFYGP-ZBLYBZFDSA-N
XLogP4.98
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate (CID 66547765) is tert-butyl N-[(1S,3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@@]1(C)CC[C@@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)C1(C)C.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate?
The InChIKey is HBHHRSDGADFYGP-ZBLYBZFDSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-25(2,3)35-24(34)31-27(6)13-12-21(26(27,4)5)30-22-19(23(28)33)15-29-32-16-18(14-20(22)32)17-10-8-7-9-11-17/h7-11,14-16,21,30H,12-13H2,1-6H3,(H2,28,33)(H,31,34)/t21-,27+/m1/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate?
tert-butyl N-[(1S,3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate has a molecular weight of 477.61 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate is sourced from PubChem (CID 66547765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).