tert-butyl-[[(4S)-1'-[3-[2-(carboxyamino)-3-chloro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]-oxidosulfanium

C30H37ClN10O4S — CID 174187846

IUPACtert-butyl-[[(4S)-1'-[3-[2-(carboxyamino)-3-chloro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H]1c2ccnn2CC12CCN(c1cnc3c(-c4ccnc(NC(=O)O)c4Cl)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C30H37ClN10O4S/c1-29(2,3)46(44)38-25-19-8-12-34-40(19)17-30(25)9-13-39(14-10-30)20-16-33-24-23(18-7-11-32-26(22(18)31)36-28(42)43)37-41(27(24)35-20)21-6-4-5-15-45-21/h7-8,11-12,16,21,25,38H,4-6,9-10,13-15,17H2,1-3H3,(H,32,36)(H,42,43)/t21?,25-,46?/m1/s1
InChIKeyIEMNDELFYPRDPZ-XSCKJEKOSA-N
MW669.21 g/mol
LogP4.92
Rot. Bonds6

About tert-butyl-[[(4S)-1'-[3-[2-(carboxyamino)-3-chloro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]-oxidosulfanium

tert-butyl-[[(4S)-1'-[3-[2-(carboxyamino)-3-chloro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]-oxidosulfanium (PubChem CID 174187846) has the molecular formula C30H37ClN10O4S and a molecular weight of 669.21 g/mol. Its IUPAC name is tert-butyl-[[(4S)-1'-[3-[2-(carboxyamino)-3-chloro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(4S)-1'-[3-[2-(carboxyamino)-3-chloro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]-oxidosulfanium
PubChem CID174187846
Molecular FormulaC30H37ClN10O4S
Molecular Weight669.21 g/mol
Exact Mass668.24
IUPAC Nametert-butyl-[[(4S)-1'-[3-[2-(carboxyamino)-3-chloro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H]1c2ccnn2CC12CCN(c1cnc3c(-c4ccnc(NC(=O)O)c4Cl)nn(C4CCCCO4)c3n1)CC2
InChIInChI=1S/C30H37ClN10O4S/c1-29(2,3)46(44)38-25-19-8-12-34-40(19)17-30(25)9-13-39(14-10-30)20-16-33-24-23(18-7-11-32-26(22(18)31)36-28(42)43)37-41(27(24)35-20)21-6-4-5-15-45-21/h7-8,11-12,16,21,25,38H,4-6,9-10,13-15,17H2,1-3H3,(H,32,36)(H,42,43)/t21?,25-,46?/m1/s1
InChIKeyIEMNDELFYPRDPZ-XSCKJEKOSA-N
XLogP4.92
TPSA171.20 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.21
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(4S)-1'-[3-[2-(carboxyamino)-3-chloro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(4S)-1'-[3-[2-(carboxyamino)-3-chloro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]-oxidosulfanium (CID 174187846) is tert-butyl-[[(4S)-1'-[3-[2-(carboxyamino)-3-chloro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(4S)-1'-[3-[2-(carboxyamino)-3-chloro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(4S)-1'-[3-[2-(carboxyamino)-3-chloro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@H]1c2ccnn2CC12CCN(c1cnc3c(-c4ccnc(NC(=O)O)c4Cl)nn(C4CCCCO4)c3n1)CC2.
What is the InChIKey of tert-butyl-[[(4S)-1'-[3-[2-(carboxyamino)-3-chloro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]-oxidosulfanium?
The InChIKey is IEMNDELFYPRDPZ-XSCKJEKOSA-N. The full InChI is InChI=1S/C30H37ClN10O4S/c1-29(2,3)46(44)38-25-19-8-12-34-40(19)17-30(25)9-13-39(14-10-30)20-16-33-24-23(18-7-11-32-26(22(18)31)36-28(42)43)37-41(27(24)35-20)21-6-4-5-15-45-21/h7-8,11-12,16,21,25,38H,4-6,9-10,13-15,17H2,1-3H3,(H,32,36)(H,42,43)/t21?,25-,46?/m1/s1.
What are the key properties of tert-butyl-[[(4S)-1'-[3-[2-(carboxyamino)-3-chloro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]-oxidosulfanium?
tert-butyl-[[(4S)-1'-[3-[2-(carboxyamino)-3-chloro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]-oxidosulfanium has a molecular weight of 669.21 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(4S)-1'-[3-[2-(carboxyamino)-3-chloro-4-pyridinyl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]amino]-oxidosulfanium is sourced from PubChem (CID 174187846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).